N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide

• ChemBase ID: 371801
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(c2ccc(CNC(=O)CCc3ccncc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-17-3-2-14-24(16-17)20-7-4-19(5-8-20)15-23-21(25)9-6-18-10-12-22-13-11-18/h4-5,7-8,10-13,17H,2-3,6,9,14-16H2,1H3,(H,23,25)
• InChIKey: IANRPONZIATRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.681682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.85625
• LogD (pH = 7.4): 3.2945642
• Log P: 3.3024797
• Molar Refractivity: 102.1834 cm^3
• Polarizability: 39.06582 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: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -2.61
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6