2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 503113
• 分子式: C19H31ClN2O3
• 平均质量: 370.91404
• 单一同位素质量: 370.20232054
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C19H31ClN2O3/c1-14(2)4-6-22-8-7-21(13-16(22)5-9-23)12-15-10-17(20)19(24)18(11-15)25-3/h10-11,14,16,23-24H,4-9,12-13H2,1-3H3
• InChIKey: DIVVFHLEFSZQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.327835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2536468
• LogD (pH = 7.4): 1.3048372
• Log P: 2.0315154
• 摩尔折射率: 103.1498 cm^3
• 极化性: 40.380943 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -1.28
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6