2-(4-cyclobutyl-1-cyclopentylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 669549
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: N1(C(CN(CC1)C1CCC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C1CCC1
• InChI: InChI=1S/C15H28N2O/c18-11-8-15-12-16(13-6-3-7-13)9-10-17(15)14-4-1-2-5-14/h13-15,18H,1-12H2
• InChIKey: LSSNGKNXBRBBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutyl-1-cyclopentylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-cyclobutyl-1-cyclopentylpiperazin-2-yl)ethanol
• 别名: 2-(4-cyclobutyl-1-cyclopentyl-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): -1.6157508
• LogD (pH = 7.4): -0.2182477
• Log P: 1.7317489
• 摩尔折射率: 75.0915 cm^3
• 极化性: 29.848906 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4