6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 522517
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(c1cnc(cc1)C)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-17-11-12-19(15-22-17)21(25)23-20-10-6-14-24(16-20)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,20H,5-6,9-10,13-14,16H2,1H3,(H,23,25)
• InChIKey: CSQHVKRJAQLYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04535255
• LogD (pH = 7.4): 1.821311
• Log P: 2.903172
• Molar Refractivity: 101.6666 cm^3
• Polarizability: 39.089798 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: 3.93
• LOG S: -4.57
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6