(2-{[4-(cyclopentylmethyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 430368
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC2CCCC2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C18H28N2O/c21-15-18-8-4-3-7-17(18)14-20-11-9-19(10-12-20)13-16-5-1-2-6-16/h3-4,7-8,16,21H,1-2,5-6,9-15H2
• InChIKey: IGISHJUNHVSNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(cyclopentylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(cyclopentylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(cyclopentylmethyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.633944
• LogD (pH = 7.4): 0.8433094
• Log P: 2.664127
• 摩尔折射率: 88.6107 cm^3
• 极化性: 34.661266 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: 1.93
• LOG S: -1.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5