2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 702373
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c12c(CN3CC(N(Cc4c(c(c(cc4)OC)C)C)CC3)CCO)cccc1non2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc2c1non2
• InChI: InChI=1S/C23H30N4O3/c1-16-17(2)22(29-3)8-7-18(16)14-27-11-10-26(15-20(27)9-12-28)13-19-5-4-6-21-23(19)25-30-24-21/h4-8,20,28H,9-15H2,1-3H3
• InChIKey: FJSDXNVQZJGYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31891084
• LogD (pH = 7.4): 2.0816934
• Log P: 3.1350543
• 摩尔折射率: 118.7137 cm^3
• 极化性: 46.28579 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 4.21
• LOG S: -1.58
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6