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

• ChemBase编号: 433024
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C17H27ClN2O3/c1-12(2)20-6-5-19(11-14(20)4-7-21)10-13-8-17(23-3)16(22)9-15(13)18/h8-9,12,14,21-22H,4-7,10-11H2,1-3H3
• InChIKey: DLGNPNSKZVDGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.305172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8864691
• LogD (pH = 7.4): 0.82318157
• Log P: 1.7162842
• 摩尔折射率: 93.895 cm^3
• 极化性: 36.6819 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -0.9
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4