ethyl 4-{7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-amido}piperidine-1-carboxylate

• ChemBase编号: 483585
• 分子式: C25H30N6O4
• 平均质量: 478.5435
• 单一同位素质量: 478.23285347
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NC3CCN(C(=O)OCC)CC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C25H30N6O4/c1-3-35-25(34)30-11-8-20(9-12-30)29-24(33)18-14-21-23(22(15-18)28-17(2)32)31(16-27-21)13-7-19-6-4-5-10-26-19/h4-6,10,14-16,20H,3,7-9,11-13H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: NWOZAOSIZBYKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5233419
• LogD (pH = 7.4): 0.84490246
• Log P: 0.85029167
• 摩尔折射率: 131.4307 cm^3
• 极化性: 50.505688 Å^3
• 极化表面积: 118.45 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: 2
• Log P: 1.94
• LOG S: -6.59
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 6