2-[1-cyclopentyl-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 616636
• 分子式: C21H40N2O
• 平均质量: 336.5551
• 单一同位素质量: 336.31406391
• SMILES: N1(C(CN(C2CC(CC(C2)(C)C)(C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C21H40N2O/c1-20(2)13-19(14-21(3,4)16-20)22-10-11-23(17-7-5-6-8-17)18(15-22)9-12-24/h17-19,24H,5-16H2,1-4H3
• InChIKey: HKOMBVWDNQGURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(3,3,5,5-tetramethylcyclohexyl)-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): 0.30274412
• LogD (pH = 7.4): 1.1346533
• Log P: 3.7950187
• 摩尔折射率: 102.3409 cm^3
• 极化性: 40.918583 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: 4.3
• LOG S: -2.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4