N-(1-benzylpiperidin-3-yl)-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 412813
• Molecular Formular: C26H32ClN3O2
• Molecular Mass: 454.00418
• Monoisotopic Mass: 453.21830496
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NC2CN(Cc3ccccc3)CCC2)CCC1=O
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H32ClN3O2/c27-22-10-8-20(9-11-22)17-26(15-13-25(32)29-26)14-12-24(31)28-23-7-4-16-30(19-23)18-21-5-2-1-3-6-21/h1-3,5-6,8-11,23H,4,7,12-19H2,(H,28,31)(H,29,32)
• InChIKey: YOCDHYLMRGBDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0030121
• LogD (pH = 7.4): 2.777114
• Log P: 3.6501784
• Molar Refractivity: 128.0909 cm^3
• Polarizability: 50.047577 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -3.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8