N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 846247
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cnccc1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c23-18-12-17(21-19(24)16-9-4-10-20-13-16)14-22(18)11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,17H,5,8,11-12,14H2,(H,21,24)
• InChIKey: FBRWMJKABYAXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5261608
• LogD (pH = 7.4): 1.5311759
• Log P: 1.5312405
• Molar Refractivity: 91.9456 cm^3
• Polarizability: 35.22731 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.43
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6