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

• ChemBase编号: 703362
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C24H30N4O5/c1-4-33-24(32)27-12-10-26(11-13-27)23(31)20-16-28(17(2)3)15-19(21(20)29)22(30)25-14-18-8-6-5-7-9-18/h5-9,15-17H,4,10-14H2,1-3H3,(H,25,30)
• InChIKey: BRQGZWJMTZMPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4363974
• LogD (pH = 7.4): 1.4363978
• Log P: 1.4363978
• 摩尔折射率: 123.8677 cm^3
• 极化性: 47.1037 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: 1.26
• LOG S: -6.07
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4