2-{1-cyclohexyl-4-[1-(3-methoxyphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 542870
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CN(C2CCN(c3cc(OC)ccc3)CC2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)C1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H39N3O2/c1-29-24-9-5-8-22(18-24)25-13-10-20(11-14-25)26-15-16-27(23(19-26)12-17-28)21-6-3-2-4-7-21/h5,8-9,18,20-21,23,28H,2-4,6-7,10-17,19H2,1H3
• InChIKey: VAELVUKXHQCLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[1-(3-methoxyphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[1-(3-methoxyphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[1-(3-methoxyphenyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36680028
• LogD (pH = 7.4): 0.94955176
• Log P: 3.0264394
• 摩尔折射率: 120.2931 cm^3
• 极化性: 46.788258 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.17
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5