ethyl 4-[1-(cyclohexylmethyl)-5-(ethylcarbamoyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 449245
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C23H34N4O5/c1-3-24-21(29)18-15-25(14-17-8-6-5-7-9-17)16-19(20(18)28)22(30)26-10-12-27(13-11-26)23(31)32-4-2/h15-17H,3-14H2,1-2H3,(H,24,29)
• InChIKey: LDAXHLIUQQMIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(cyclohexylmethyl)-5-(ethylcarbamoyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(cyclohexylmethyl)-5-(ethylcarbamoyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({1-(cyclohexylmethyl)-5-[(ethylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.403654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4096324
• LogD (pH = 7.4): 1.4096329
• Log P: 1.4096329
• 摩尔折射率: 120.5813 cm^3
• 极化性: 46.014534 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.76
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4