2-(2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase编号: 606730
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C21H27N5O/c1-2-17-7-8-18(22-15-17)16-24-9-11-25(12-10-24)21-23-19-5-3-4-6-20(19)26(21)13-14-27/h3-8,15,27H,2,9-14,16H2,1H3
• InChIKey: LBRMLKKRNXSARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-benzodiazol-1-yl)ethanol
• 别名: 2-(2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.450411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5255373
• LogD (pH = 7.4): 2.909473
• Log P: 2.978754
• 摩尔折射率: 107.6852 cm^3
• 极化性: 42.320686 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.27
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6