2-(4-ethylpiperazin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 409334
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H31N5O/c1-3-24-11-13-25(14-12-24)15-19(27)26-9-7-17(8-10-26)21-22-18-6-4-5-16(2)20(18)23-21/h4-6,17H,3,7-15H2,1-2H3,(H,22,23)
• InChIKey: HSEAZFSZTCGSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(4-ethyl-1-piperazinyl)acetyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0287422
• LogD (pH = 7.4): 1.0709763
• Log P: 1.7049363
• 摩尔折射率: 108.6756 cm^3
• 极化性: 43.16958 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4