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

• ChemBase编号: 338633
• 分子式: C25H47N3O
• 平均质量: 405.66018
• 单一同位素质量: 405.37191314
• SMILES: N1(C(CN(CCC2=C(CCCC2(C)C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C25H47N3O/c1-20(2)27-14-8-22(9-15-27)28-17-16-26(19-23(28)11-18-29)13-10-24-21(3)7-6-12-25(24,4)5/h20,22-23,29H,6-19H2,1-5H3
• InChIKey: QWEWZMIMMQAGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4473617
• LogD (pH = 7.4): -0.6534145
• Log P: 3.1728492
• 摩尔折射率: 126.0633 cm^3
• 极化性: 49.58745 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -2.27
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6