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

• ChemBase编号: 495451
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H29ClN2O2/c20-16-6-7-19(24)15(12-16)13-21-9-10-22(18(14-21)8-11-23)17-4-2-1-3-5-17/h6-7,12,17-18,23-24H,1-5,8-11,13-14H2
• InChIKey: JYWQRGRLPJNWIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9975476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0614086
• LogD (pH = 7.4): 1.5418079
• Log P: 2.0846808
• 摩尔折射率: 99.2786 cm^3
• 极化性: 38.939957 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: 4.23
• LOG S: -2.13
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5