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

• ChemBase编号: 685055
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C25H34N4O3/c1-4-29-24-8-6-5-7-23(24)26-25(29)18-27-10-11-28(20(17-27)9-12-30)16-19-13-21(31-2)15-22(14-19)32-3/h5-8,13-15,20,30H,4,9-12,16-18H2,1-3H3
• InChIKey: QPVVMUWDIPZEPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.5603817
• LogD (pH = 7.4): 2.2183325
• Log P: 2.5404263
• 摩尔折射率: 126.9005 cm^3
• 极化性: 50.561707 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 3.75
• LOG S: -2.42
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7