N-(1-benzylpiperidin-3-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 375258
• Molecular Formular: C30H35N3O2
• Molecular Mass: 469.6178
• Monoisotopic Mass: 469.27292738
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NC2CN(Cc3ccccc3)CCC2)CCC1=O
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H35N3O2/c34-28(31-26-13-7-19-33(22-26)21-23-8-2-1-3-9-23)15-17-30(18-16-29(35)32-30)20-25-12-6-11-24-10-4-5-14-27(24)25/h1-6,8-12,14,26H,7,13,15-22H2,(H,31,34)(H,32,35)
• InChIKey: CFMHPEIECOBCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3884438
• LogD (pH = 7.4): 3.1625469
• Log P: 4.0356107
• Molar Refractivity: 139.7363 cm^3
• Polarizability: 55.74836 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: 4.75
• LOG S: -3.64
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8