2-[1-cyclopentyl-4-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 399614
• 分子式: C16H32N2O
• 平均质量: 268.43808
• 单一同位素质量: 268.25146365
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C16H32N2O/c1-16(2,3)13-17-9-10-18(14-6-4-5-7-14)15(12-17)8-11-19/h14-15,19H,4-13H2,1-3H3
• InChIKey: VISVGLBULFCESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8754097
• LogD (pH = 7.4): 0.58265036
• Log P: 2.4439197
• 摩尔折射率: 81.4216 cm^3
• 极化性: 32.42817 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: 2.14
• LOG S: -1.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5