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

• ChemBase编号: 491530
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C25H29N3O5/c1-2-33-25(32)21-10-6-7-13-28(21)24(31)20-16-27(18-11-12-18)15-19(22(20)29)23(30)26-14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18,21H,2,6-7,10-14H2,1H3,(H,26,30)
• InChIKey: KOMGYPJRKIFAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1214736
• LogD (pH = 7.4): 2.121474
• Log P: 2.121474
• 摩尔折射率: 122.7076 cm^3
• 极化性: 47.07012 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: 1.29
• LOG S: -6.2
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6