2-(4-{[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 710918
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc2c(n1C)cccc2)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24-21-7-3-2-6-20(21)23-22(24)18-5-4-12-25(16-18)15-17-8-10-19(11-9-17)27-14-13-26/h2-3,6-11,18,26H,4-5,12-16H2,1H3
• InChIKey: GXQFOZBMBUQKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2896241
• LogD (pH = 7.4): 1.4306101
• Log P: 3.125478
• 摩尔折射率: 107.2463 cm^3
• 极化性: 42.76978 Å^3
• 极化表面积: 50.52 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: 3.06
• LOG S: -3.47
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6