[2-({4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 481915
• 分子式: C19H22Cl2N2O
• 平均质量: 365.29678
• 单一同位素质量: 364.11091869
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2cc(cc(c2)Cl)Cl)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C19H22Cl2N2O/c20-18-9-15(10-19(21)11-18)12-22-5-7-23(8-6-22)13-16-3-1-2-4-17(16)14-24/h1-4,9-11,24H,5-8,12-14H2
• InChIKey: CXZLCRPBEJRUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(3,5-dichlorobenzyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7374752
• LogD (pH = 7.4): 3.4452326
• Log P: 3.9269748
• 摩尔折射率: 101.6889 cm^3
• 极化性: 39.472664 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.11
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5