2-{1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 456485
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H34N2O/c1-15-6-5-9-18(2,3)17(15)7-10-20-12-11-19(4)16(14-20)8-13-21/h16,21H,5-14H2,1-4H3
• InChIKey: XNMXDNCXTLFIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90333927
• LogD (pH = 7.4): 0.6126528
• Log P: 2.3726602
• 摩尔折射率: 91.4448 cm^3
• 极化性: 35.882507 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: 3.13
• LOG S: -1.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5