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

• ChemBase编号: 787183
• 分子式: C16H25ClN2O2
• 平均质量: 312.8349
• 单一同位素质量: 312.16045573
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H25ClN2O2/c1-12(2)19-7-6-18(11-14(19)5-8-20)10-13-3-4-16(21)15(17)9-13/h3-4,9,12,14,20-21H,5-8,10-11H2,1-2H3
• InChIKey: ZNSIMYIVOSIJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.800466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7134098
• LogD (pH = 7.4): 0.88852906
• Log P: 1.1928072
• 摩尔折射率: 87.4318 cm^3
• 极化性: 34.171295 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: 2.94
• LOG S: -0.56
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4