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

• ChemBase编号: 359207
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C1CCCCC1
• InChI: InChI=1S/C22H36N2O2/c1-17-18(2)22(26-3)10-9-19(17)15-23-12-13-24(16-21(23)11-14-25)20-7-5-4-6-8-20/h9-10,20-21,25H,4-8,11-16H2,1-3H3
• InChIKey: XUKGCKHZFUVSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclohexyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclohexyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclohexyl-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5073437
• LogD (pH = 7.4): 1.8864266
• Log P: 3.859829
• 摩尔折射率: 109.0385 cm^3
• 极化性: 42.542473 Å^3
• 极化表面积: 35.94 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: 4.69
• LOG S: -2.36
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5