2-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 545118
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H29ClN2O2/c20-18-12-15(6-7-19(18)24)13-21-9-10-22(17(14-21)8-11-23)16-4-2-1-3-5-16/h6-7,12,16-17,23-24H,1-5,8-11,13-14H2
• InChIKey: IIWGQMADWKKNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8411674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08891565
• LogD (pH = 7.4): 1.5609404
• Log P: 2.0022888
• 摩尔折射率: 99.2786 cm^3
• 极化性: 38.966087 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -1.65
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5