3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 540980
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(c1c(cncc1)C)NCC1CN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccncc1C)NCC1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-16-13-21-10-7-19(16)20(24)22-14-18-9-12-23(15-18)11-8-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: UTZZMBRMYKJACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.536053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9040796
• LogD (pH = 7.4): 0.51430696
• Log P: 2.4408405
• Molar Refractivity: 97.8543 cm^3
• Polarizability: 37.244705 Å^3
• Polar Surface Area: 45.23 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: 2.44
• LOG S: -3.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6