ethyl 1-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 823815
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1(c2c(C(=O)N3CC(C(=O)OCC)CCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C28H34N4O4/c1-5-36-28(35)21-12-9-13-31(17-21)27(34)23-14-22(30-26(33)18(2)3)15-24-25(23)32(19(4)29-24)16-20-10-7-6-8-11-20/h6-8,10-11,14-15,18,21H,5,9,12-13,16-17H2,1-4H3,(H,30,33)
• InChIKey: JDCPEAFVIAPQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-benzyl-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazol-7-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.318766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.626976
• LogD (pH = 7.4): 3.838094
• Log P: 3.841663
• 摩尔折射率: 139.6003 cm^3
• 极化性: 53.92982 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 4.45
• LOG S: -8.15
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5