1-(2-methylpropyl)-4-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 417128
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(N1CCCCC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC(c2ccccc2)N2CCCCC2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-22(2)19-31-20-24(27(34)25(21-31)29(36)33-16-10-5-11-17-33)28(35)30-18-26(23-12-6-3-7-13-23)32-14-8-4-9-15-32/h3,6-7,12-13,20-22,26H,4-5,8-11,14-19H2,1-2H3,(H,30,35)
• InChIKey: RRZOZQGWTRMCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-N-[2-phenyl-2-(1-piperidinyl)ethyl]-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.463593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3792083
• LogD (pH = 7.4): 3.105198
• Log P: 3.636349
• 摩尔折射率: 143.7243 cm^3
• 极化性: 55.165016 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7