1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 660672
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCC2c2cccnc2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C24H32N4O3/c1-16(2)13-27-14-19(23(30)26-17(3)4)22(29)20(15-27)24(31)28-11-6-5-9-21(28)18-8-7-10-25-12-18/h7-8,10,12,14-17,21H,5-6,9,11,13H2,1-4H3,(H,26,30)
• InChIKey: HEJLWJGZHKWPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: 1-isobutyl-N-isopropyl-4-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.254461
• LogD (pH = 7.4): 2.3220959
• Log P: 2.3230488
• Molar Refractivity: 120.5737 cm^3
• Polarizability: 46.105873 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -4.96
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4