1-[(3-chlorophenyl)methyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 682339
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: N1(C(=O)CCC1CCNCc1ncccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(CCNCc2ccccn2)CCC1=O
• InChI: InChI=1S/C19H22ClN3O/c20-16-5-3-4-15(12-16)14-23-18(7-8-19(23)24)9-11-21-13-17-6-1-2-10-22-17/h1-6,10,12,18,21H,7-9,11,13-14H2
• InChIKey: XDMMJIURDUXQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-(3-chlorobenzyl)-5-{2-[(2-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47755075
• LogD (pH = 7.4): 1.2002362
• Log P: 2.3161805
• Molar Refractivity: 95.7655 cm^3
• Polarizability: 37.617153 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.96
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7