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

• ChemBase编号: 422911
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O2/c19-15-5-6-18(23)14(11-15)12-20-8-9-21(16-3-1-2-4-16)17(13-20)7-10-22/h5-6,11,16-17,22-23H,1-4,7-10,12-13H2
• InChIKey: DVKDKYCNYAVQLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9759955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3188292
• LogD (pH = 7.4): 1.2183996
• Log P: 1.7002474
• 摩尔折射率: 94.6776 cm^3
• 极化性: 37.09936 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: 3.67
• LOG S: -1.8
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5