Compound Summary for: CID 56749380

Molecular Formula: C21H27N3O   Molecular Weight: 337.45858   InChIKey: GEQACRDMESWCMG-UHFFFAOYSA-N
Compound Information
CID 56749380
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 337.45858 [g/mol]
Molecular FormulaC21H27N3O
XLogP3-AA3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count7
Exact Mass337.215412
MonoIsotopic Mass337.215412
Topological Polar Surface Area45.2
Heavy Atom Count25
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count1
Feature 3D Cation Count1
Feature 3D Ring Count3
Effective Rotor Count9.2
Conformer Sampling RMSD1.4
CID Conformer Count58
Descriptors
IUPAC NameN-[1-(3-phenylpropyl)piperidin-3-yl]-2-pyridin-2-ylacetamide
InChIInChI=1S/C21H27N3O/c25-21(16-19-11-4-5-13-22-19)23-20-12-7-15-24(17-20)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,11,13,20H,6-7,10,12,14-17H2,(H,23,25)
InChIKeyGEQACRDMESWCMG-UHFFFAOYSA-N
Canonical SMILESC1CC(CN(C1)CCCC2=CC=CC=C2)NC(=O)CC3=CC=CC=N3
Isomeric SMILESC1CC(CN(C1)CCCC2=CC=CC=C2)NC(=O)CC3=CC=CC=N3
Old Version Substance Information