2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 376736
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H31N5O/c1-3-28-22-10-5-4-9-21(22)25-23(28)17-26-12-13-27(20(16-26)11-14-29)15-19-8-6-7-18(2)24-19/h4-10,20,29H,3,11-17H2,1-2H3
• InChIKey: CEZNWMMDSSNNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24998516
• LogD (pH = 7.4): 1.6936245
• Log P: 1.8509383
• 摩尔折射率: 115.8865 cm^3
• 极化性: 46.414997 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.55
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6