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

• ChemBase编号: 458428
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C25H29N5O4/c1-3-34-25(33)18-7-6-11-29(15-18)24(32)19-13-21-23(22(14-19)28-17(2)31)30(16-27-21)12-9-20-8-4-5-10-26-20/h4-5,8,10,13-14,16,18H,3,6-7,9,11-12,15H2,1-2H3,(H,28,31)
• InChIKey: DRNYWCCOTYLVBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2515447
• LogD (pH = 7.4): 1.570542
• Log P: 1.5758883
• 摩尔折射率: 127.9785 cm^3
• 极化性: 49.361168 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: 2.18
• LOG S: -5.16
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6