ethyl 4-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-amido}piperidine-1-carboxylate

• ChemBase编号: 730877
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCc1n(CCN2CCCCC2)c(C)cc(=O)c1C(=O)NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C24H38N4O4/c1-4-20-22(23(30)25-19-9-13-27(14-10-19)24(31)32-5-2)21(29)17-18(3)28(20)16-15-26-11-7-6-8-12-26/h17,19H,4-16H2,1-3H3,(H,25,30)
• InChIKey: NDGXPCHXQBKMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinyl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.286881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9683241
• LogD (pH = 7.4): 0.80570936
• Log P: 1.6862541
• 摩尔折射率: 128.1221 cm^3
• 极化性: 48.125183 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5