ethyl 1-[5-(benzylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 595207
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C25H31N3O5/c1-4-33-25(32)19-11-8-12-27(14-19)24(31)21-16-28(17(2)3)15-20(22(21)29)23(30)26-13-18-9-6-5-7-10-18/h5-7,9-10,15-17,19H,4,8,11-14H2,1-3H3,(H,26,30)
• InChIKey: NDRSHAHKJKAPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1180043
• LogD (pH = 7.4): 2.118005
• Log P: 2.118005
• 摩尔折射率: 124.9198 cm^3
• 极化性: 47.790905 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: 1.39
• LOG S: -6.36
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5