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

• ChemBase编号: 386358
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1(C(CN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H41N3O/c1-20-7-6-10-25(21(20)2)26-14-11-22(12-15-26)27-16-17-28(24(19-27)13-18-29)23-8-4-3-5-9-23/h6-7,10,22-24,29H,3-5,8-9,11-19H2,1-2H3
• InChIKey: NQXNYDGQYLLNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-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): 0.68484896
• LogD (pH = 7.4): 2.1220002
• Log P: 4.2109537
• 摩尔折射率: 123.9123 cm^3
• 极化性: 47.81968 Å^3
• 极化表面积: 29.95 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: 3.88
• LOG S: -4.34
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5