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

• ChemBase编号: 327598
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(CC1)C1CCCCC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-17-14-18(8-9-21(17)25-2)15-22-11-12-23(16-20(22)10-13-24)19-6-4-3-5-7-19/h8-9,14,19-20,24H,3-7,10-13,15-16H2,1-2H3
• InChIKey: HNBSYVYNCGQAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclohexyl-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclohexyl-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclohexyl-1-(4-methoxy-3-methylbenzyl)-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): 0.0012534678
• LogD (pH = 7.4): 1.3935487
• Log P: 3.3464077
• 摩尔折射率: 103.9973 cm^3
• 极化性: 40.77633 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: 4.29
• LOG S: -2.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5