ethyl 1-{1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 572817
• 分子式: C26H29FN4O5
• 平均质量: 496.5306632
• 单一同位素质量: 496.21219827
• SMILES: c1(C(=O)N2CC(C(=O)OCC)CCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC(C1)C(=O)OCC)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O5/c1-3-36-26(34)18-5-4-10-30(14-18)25(33)21-11-20(29-23(32)15-35-2)12-22-24(21)31(16-28-22)13-17-6-8-19(27)9-7-17/h6-9,11-12,16,18H,3-5,10,13-15H2,1-2H3,(H,29,32)
• InChIKey: OBEZPDRXUVDJEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.380975
• LogD (pH = 7.4): 2.4427872
• Log P: 2.4436564
• 摩尔折射率: 132.628 cm^3
• 极化性: 50.72304 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.82
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6