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

• ChemBase编号: 345468
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)COC)c2)CCc2ccccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C26H30N4O5/c1-34-16-23(31)28-21-15-19(25(32)30-12-7-6-10-22(30)26(33)35-2)14-20-24(21)29(17-27-20)13-11-18-8-4-3-5-9-18/h3-5,8-9,14-15,17,22H,6-7,10-13,16H2,1-2H3,(H,28,31)
• InChIKey: UUEVFIHWKXSZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4630175
• LogD (pH = 7.4): 2.542914
• Log P: 2.5440955
• 摩尔折射率: 132.162 cm^3
• 极化性: 50.9523 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: 3.19
• LOG S: -5.14
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7