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

• ChemBase编号: 792968
• 分子式: C25H27FN4O5
• 平均质量: 482.5040832
• 单一同位素质量: 482.1965482
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCCC1C(=O)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O5/c1-34-14-22(31)28-18-11-19(24(32)30-10-4-3-5-21(30)25(33)35-2)23-20(12-18)27-15-29(23)13-16-6-8-17(26)9-7-16/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3,(H,28,31)
• InChIKey: VNYCRVDRMHLKSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3368664
• LogD (pH = 7.4): 2.397288
• Log P: 2.3981361
• 摩尔折射率: 127.6234 cm^3
• 极化性: 48.889473 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.83
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6