{2-[(4-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 548127
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C24H31N5O/c1-19-11-20(2)24(15-29-18-25-17-26-29)12-23(19)14-28-9-7-27(8-10-28)13-21-5-3-4-6-22(21)16-30/h3-6,11-12,17-18,30H,7-10,13-16H2,1-2H3
• InChIKey: OZOBJRGNQSTLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: [2-({4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48882782
• LogD (pH = 7.4): 2.2612057
• Log P: 3.211542
• 摩尔折射率: 134.8518 cm^3
• 极化性: 46.564075 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 3.35
• LOG S: -4.01
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7