N-cycloheptyl-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 835573
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: c1(c(C(=O)NC2CCCCCC2)ccc(n1)c1cc(ccc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(ccc1C(=O)NC1CCCCCC1)c1cccc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-18-7-6-8-19(17-18)23-12-11-22(24(27-23)28-15-13-21(29)14-16-28)25(30)26-20-9-4-2-3-5-10-20/h6-8,11-12,17,20-21,29H,2-5,9-10,13-16H2,1H3,(H,26,30)
• InChIKey: VWTPNAQAWXOZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide
• Synonyms: N-cycloheptyl-2-(4-hydroxy-1-piperidinyl)-6-(3-methylphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5904293
• LogD (pH = 7.4): 4.6401143
• Log P: 4.640787
• Molar Refractivity: 121.7632 cm^3
• Polarizability: 47.394375 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.5
• LOG S: -7.09
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4