2-[1-(2,2-dimethylpropyl)-4-[1-(2-methoxyphenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 388091
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(CC(N(CC(C)(C)C)CC1)CCO)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H39N3O2/c1-23(2,3)18-26-15-14-25(17-20(26)11-16-27)19-9-12-24(13-10-19)21-7-5-6-8-22(21)28-4/h5-8,19-20,27H,9-18H2,1-4H3
• InChIKey: IMVPNRHAFZBRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40369567
• LogD (pH = 7.4): 1.1517427
• Log P: 2.849473
• 摩尔折射率: 117.4212 cm^3
• 极化性: 45.67846 Å^3
• 极化表面积: 39.18 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: 2.87
• LOG S: -2.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6