ethyl 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 644304
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H25N3O2/c1-4-23-18(22)15-7-5-6-10-21(15)11-16-19-14-9-8-12(2)13(3)17(14)20-16/h8-9,15H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: XCVNTZXLPHWBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.073763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.76946
• LogD (pH = 7.4): 3.3287299
• Log P: 3.3439178
• 摩尔折射率: 90.4102 cm^3
• 极化性: 36.311832 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5