ethyl 1-{5-[(cyclohexylmethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 865128
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C
• InChI: InChI=1S/C25H37N3O5/c1-4-33-25(32)19-10-12-27(13-11-19)24(31)21-16-28(17(2)3)15-20(22(21)29)23(30)26-14-18-8-6-5-7-9-18/h15-19H,4-14H2,1-3H3,(H,26,30)
• InChIKey: GITCIBUBKABMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(cyclohexylmethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5-(cyclohexylmethylcarbamoyl)-1-isopropyl-4-oxopyridine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(5-{[(cyclohexylmethyl)amino]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.451946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3519068
• LogD (pH = 7.4): 2.3519077
• Log P: 2.3519077
• 摩尔折射率: 126.2062 cm^3
• 极化性: 48.531635 Å^3
• 极化表面积: 96.02 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: 1.09
• LOG S: -6.6
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5