55473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 20 21 21 22 22 24 25 25 25 26 26 17 21 26 55 8 9 13 22 23 49 7 23 25 23 24 24 10 27 28 11 29 30 12 31 32 12 33 34 35 36 14 37 38 15 16 17 39 18 40 19 19 41 42 21 22 43 44 45 46 47 48 26 50 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 4.8198 2.4067 7.4179 3.0878 3.8968 2.2788 3.5878 8.2839 7.4179 9.15 8.2839 9.15 6.5519 6.5519 5.6859 7.4179 5.6859 7.4179 6.5519 3.9538 4.8198 3.9538 3.0878 2.5878 4.8479 2 7.8854 8.6825 7.2059 6.8073 9.362 9.7605 8.6825 7.8854 9.7605 9.362 6.3398 5.9413 5.1489 7.9548 7.9548 6.5519 3.7418 3.3432 5.0319 5.4304 4.1659 4.5644 2.5508 5.0395 5.4375 4.6563 1.5693 1.486 2.0423 1.3815 -5.8799 4.8815 -1.6185 -3.2063 -3.2063 -4.1573 4.3815 5.8815 4.8815 6.3815 5.8815 4.3815 3.3815 2.8815 2.8815 1.8815 1.8815 1.3815 -0.1185 0.3815 -1.1185 -2.6185 -4.1573 -2.8973 -4.9664 3.9066 3.9066 6.4641 5.7738 4.2989 4.9892 6.8564 6.8564 5.7738 6.4641 4.9641 4.2738 3.1915 3.1915 1.5715 0.7615 0.4641 -0.2262 -0.2011 0.4892 -1.7011 -1.0108 -1.3085 -3.4869 -2.7057 -2.3076 -4.5204 -5.3131 -6.3815 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 14 14 15 16 17 18 7 23 23 24 24 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C400000000000000001C000001E00180800000C04E19B06331687C81600A2022262240492880B20A0A01DC8801E0C888E3E2284B91B863828FED81398A807B0C0100E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-5-[3-[3-(piperidinomethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VTLNPNNUIJHJQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.23212518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H29N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.23212518 26 0 0 0 0 0 0 0 1 -1