ethyl 1-[5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 358384
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1(c2c(C(=O)N3C(C(=O)OCC)CCCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cc(NC(=O)C)cc2c1n(Cc1cccnc1)c(n2)CC
• InChI: InChI=1S/C26H31N5O4/c1-4-23-29-21-14-19(28-17(3)32)13-20(24(21)31(23)16-18-9-8-11-27-15-18)25(33)30-12-7-6-10-22(30)26(34)35-5-2/h8-9,11,13-15,22H,4-7,10,12,16H2,1-3H3,(H,28,32)
• InChIKey: FDGAXPNCWIVLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[5-(acetylamino)-2-ethyl-1-(3-pyridinylmethyl)-1H-benzimidazol-7-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.591741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0562208
• LogD (pH = 7.4): 2.3869474
• Log P: 2.3922918
• 摩尔折射率: 132.6129 cm^3
• 极化性: 51.197002 Å^3
• 极化表面积: 106.42 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: 3.03
• LOG S: -5.8
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5