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

• ChemBase编号: 746990
• 分子式: C20H31ClN2O2
• 平均质量: 366.92534
• 单一同位素质量: 366.20740592
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H31ClN2O2/c21-19-12-17(6-7-20(19)25)13-22-9-10-23(18(15-22)8-11-24)14-16-4-2-1-3-5-16/h6-7,12,16,18,24-25H,1-5,8-11,13-15H2
• InChIKey: KLDZXOSWNCUWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8445554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40559477
• LogD (pH = 7.4): 1.8800474
• Log P: 2.3200066
• 摩尔折射率: 104.0094 cm^3
• 极化性: 40.807266 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 4.66
• LOG S: -1.83
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6