2-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 637475
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(CC(CNC(=O)c2c(c3ccccc3)cccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccccc1c1ccccc1)C
• InChI: InChI=1S/C21H26N2O/c1-16(2)23-13-12-17(15-23)14-22-21(24)20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)
• InChIKey: CRRZYCRIPCBIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-phenylbenzamide
• Synonyms: N-[(1-isopropylpyrrolidin-3-yl)methyl]biphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15383214
• LogD (pH = 7.4): 1.3944395
• Log P: 3.5525653
• Molar Refractivity: 99.906 cm^3
• Polarizability: 39.72815 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -4.65
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5