5-(azepane-1-carbonyl)-N-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 548894
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-3-22(2)33-20-25(27(34)26(21-33)29(36)32-15-9-4-5-10-16-32)28(35)30-24-13-17-31(18-14-24)19-23-11-7-6-8-12-23/h6-8,11-12,20-22,24H,3-5,9-10,13-19H2,1-2H3,(H,30,35)
• InChIKey: JJNHSAAAVLLZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-(1-benzylpiperidin-4-yl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-N-(1-benzyl-4-piperidinyl)-1-sec-butyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8068988
• LogD (pH = 7.4): 2.5654478
• Log P: 3.2305481
• Molar Refractivity: 143.8923 cm^3
• Polarizability: 55.16568 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -5.0
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6