ethyl 1-(5-ethanesulfonamido-1-methyl-2-phenyl-1H-1,3-benzodiazole-7-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 426517
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: n1(c(nc2c1c(C(=O)N1CC(C(=O)OCC)CCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C25H30N4O5S/c1-4-34-25(31)18-12-9-13-29(16-18)24(30)20-14-19(27-35(32,33)5-2)15-21-22(20)28(3)23(26-21)17-10-7-6-8-11-17/h6-8,10-11,14-15,18,27H,4-5,9,12-13,16H2,1-3H3
• InChIKey: APBSQFUDCQIYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3336632
• LogD (pH = 7.4): 2.3863783
• Log P: 2.4197993
• 摩尔折射率: 143.1398 cm^3
• 极化性: 53.265224 Å^3
• 极化表面积: 110.6 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: 7
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.82
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4