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

• ChemBase编号: 345298
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-4-29-23-8-6-5-7-22(23)26-25(29)18-27-12-13-28(21(17-27)11-14-30)16-20-9-10-24(31-3)19(2)15-20/h5-10,15,21,30H,4,11-14,16-18H2,1-3H3
• InChIKey: MMPBOUQBHNHFKA-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-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8383108
• LogD (pH = 7.4): 2.630613
• Log P: 3.2115188
• 摩尔折射率: 125.4785 cm^3
• 极化性: 49.83132 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6