2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 370658
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C20H27ClN2O4/c1-14-3-4-17(27-14)13-23-7-6-22(12-16(23)5-8-24)11-15-9-18(21)20(25)19(10-15)26-2/h3-4,9-10,16,24-25H,5-8,11-13H2,1-2H3
• InChIKey: FBHWRLLSKBSZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.552757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09394762
• LogD (pH = 7.4): 1.7783018
• Log P: 2.0051074
• 摩尔折射率: 106.8808 cm^3
• 极化性: 41.25758 Å^3
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -1.43
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 6