11291199 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 17 16 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 19 11 16 20 9 10 13 20 21 43 7 9 11 24 8 12 25 10 26 27 28 29 30 31 32 33 14 15 34 35 36 17 37 18 38 20 39 40 19 41 19 42 22 23 44 45 46 47 48 49 50 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 9 24 2 1 7 6 12 8 25 2 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 8.9282 6.3301 4.5981 8.9282 3.732 8.0622 8.9282 9.7942 8.0622 9.7942 7.1962 8.9282 8.9282 8.0622 9.7942 5.4641 8.0622 9.7942 8.9282 4.5981 2.866 2 2.866 8.0622 9.4651 10.4048 10.0063 7.4516 7.8501 10.0063 10.4048 7.5947 6.7976 8.3082 8.9282 9.5482 7.5252 10.3312 5.8626 5.0656 7.5252 10.3312 3.732 2.866 2.31 1.4631 1.69 2.246 2.866 3.486 3.5 -1 -2 -2.5 -0.5 -1 -0.5 -1 -2 -2 -0.5 0.5 -3.5 1 1 -0.5 2 2 2.5 -1 -1 -0.5 -2 -0.38 -0.19 -1.1077 -0.4174 -1.8923 -2.5826 -2.5826 -1.8923 -0.0251 -0.0251 -3.5 -4.12 -3.5 0.69 0.69 -0.0251 -0.0251 2.31 2.31 0.12 -0.38 0.0369 -0.19 -1.0369 -2 -2.62 -2 6 5 8 8 8 8 8 8 6 7 12 12 14 15 17 18 11 12 14 15 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20004400000000000000000000000000000000003C4000000000000000010000001E06100000000D2AC5D824B20083C00008880221521000020000200510088880080288082022A19310842000209600A888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methylsulfanyl]-N-isopropyl-acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidinyl]methylthio]-N-propan-2-ylacetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3<I>R</I>,4<I>S</I>)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-<I>N</I>-propan-2-ylacetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-piperidin-3-yl]methylsulfanyl]-N-propan-2-yl-ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methylthio]-N-isopropyl-acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPNABXAHBDYHFE-NVXWUHKLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.1532624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H27ClN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)CSCC1CN(CCC1C2=CC=C(C=C2)Cl)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)CSC[C@H]1CN(CC[C@@H]1C2=CC=C(C=C2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.1532624 23 2 2 0 0 0 0 0 1 -1