ethyl 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetate

• ChemBase编号: 466657
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H23N3O2/c1-3-22-15(21)11-20-9-7-13(8-10-20)17-18-14-6-4-5-12(2)16(14)19-17/h4-6,13H,3,7-11H2,1-2H3,(H,18,19)
• InChIKey: IJZQZFOGWLRDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetate
• 别名: ethyl [4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 12.866577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32534668
• LogD (pH = 7.4): 2.2333598
• Log P: 2.3633013
• 摩尔折射率: 85.779 cm^3
• 极化性: 34.468952 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: 3.21
• LOG S: -3.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5