2-(3,3-diphenylpiperidin-1-yl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 783276
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-20(2)28-25(30)21-14-16-27-24(18-21)29-17-9-15-26(19-29,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-14,16,18,20H,9,15,17,19H2,1-2H3,(H,28,30)
• InChIKey: GKLACWNFHKTGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-diphenylpiperidin-1-yl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(3,3-diphenylpiperidin-1-yl)-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-(3,3-diphenylpiperidin-1-yl)-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1074452
• LogD (pH = 7.4): 5.1659193
• Log P: 5.166722
• Molar Refractivity: 133.4818 cm^3
• Polarizability: 46.540855 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -7.15
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5