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

• ChemBase编号: 327796
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H32N4O2/c1-18-14-19(8-9-23(18)30-3)15-28-12-11-27(16-20(28)10-13-29)17-24-25-21-6-4-5-7-22(21)26(24)2/h4-9,14,20,29H,10-13,15-17H2,1-3H3
• InChIKey: UGMFEBWAPWNEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 0.48273548
• LogD (pH = 7.4): 2.2776682
• Log P: 2.8547108
• 摩尔折射率: 120.7299 cm^3
• 极化性: 47.98581 Å^3
• 极化表面积: 53.76 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: 3.63
• LOG S: -2.82
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6