methyl 1-[1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 531588
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c1(n(c2c(C(=O)N3C(C(=O)OC)CCCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1C(=O)OC)CC)c1cccnc1
• InChI: InChI=1S/C25H29N5O5/c1-4-29-22-18(24(32)30-11-6-5-9-20(30)25(33)35-3)12-17(27-21(31)15-34-2)13-19(22)28-23(29)16-8-7-10-26-14-16/h7-8,10,12-14,20H,4-6,9,11,15H2,1-3H3,(H,27,31)
• InChIKey: JKJGQILDCXNXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6693025
• LogD (pH = 7.4): 1.6945316
• Log P: 1.6948669
• 摩尔折射率: 140.4877 cm^3
• 极化性: 50.8096 Å^3
• 极化表面积: 115.65 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: 8
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.43
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5