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

• ChemBase编号: 549289
• 分子式: C22H40N2O
• 平均质量: 348.5658
• 单一同位素质量: 348.31406391
• SMILES: N1(C(CN(CCC2=C(CCCC2(C)C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H40N2O/c1-18-7-6-12-22(2,3)21(18)10-13-23-14-15-24(19-8-4-5-9-19)20(17-23)11-16-25/h19-20,25H,4-17H2,1-3H3
• InChIKey: CPLZIACUIYGDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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): 0.32209522
• LogD (pH = 7.4): 1.590635
• Log P: 3.727362
• 摩尔折射率: 107.858 cm^3
• 极化性: 42.528103 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -2.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6