ethyl 4-[1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 536820
• 分子式: C24H37N3O5
• 平均质量: 447.56768
• 单一同位素质量: 447.2733213
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCc1c(C(=O)NC2CCN(CC2)C(=O)OCC)c(=O)cc(n1CC1CCCCC1)C
• InChI: InChI=1S/C24H37N3O5/c1-4-32-24(30)26-12-10-19(11-13-26)25-23(29)22-20(16-31-3)27(17(2)14-21(22)28)15-18-8-6-5-7-9-18/h14,18-19H,4-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: RRNZOQVGIPFKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0052204
• LogD (pH = 7.4): 2.005221
• Log P: 2.005221
• 摩尔折射率: 125.4769 cm^3
• 极化性: 47.309917 Å^3
• 极化表面积: 88.18 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: 1.8
• LOG S: -5.62
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5