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

• ChemBase编号: 694712
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H32N4O2/c1-17-18(2)23(30-3)9-8-19(17)14-28-12-11-27(15-20(28)10-13-29)16-24-25-21-6-4-5-7-22(21)26-24/h4-9,20,29H,10-16H2,1-3H3,(H,25,26)
• InChIKey: OWJFQUKPIKRMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54166967
• LogD (pH = 7.4): 2.3908815
• Log P: 3.1444561
• 摩尔折射率: 120.8744 cm^3
• 极化性: 47.989517 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -2.45
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6