methyl 1-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 694062
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n1(c2c(C(=O)N3CCC(C(=O)OC)CC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H32N4O4/c1-17(2)25(32)29-21-14-22(26(33)30-12-10-20(11-13-30)27(34)35-4)24-23(15-21)28-18(3)31(24)16-19-8-6-5-7-9-19/h5-9,14-15,17,20H,10-13,16H2,1-4H3,(H,29,32)
• InChIKey: SVJNLFBOEKMRJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1140466
• LogD (pH = 7.4): 3.3253741
• Log P: 3.3289475
• 摩尔折射率: 135.0057 cm^3
• 极化性: 52.08871 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -7.44
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5