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

• ChemBase编号: 852001
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C20H27ClN2O4/c1-14-3-4-17(27-14)13-23-7-6-22(12-16(23)5-8-24)11-15-9-20(26-2)19(25)10-18(15)21/h3-4,9-10,16,24-25H,5-8,11-13H2,1-2H3
• InChIKey: PKYOKUYVBVRUKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.181366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14344618
• LogD (pH = 7.4): 1.839868
• Log P: 2.1164167
• 摩尔折射率: 106.8808 cm^3
• 极化性: 41.235897 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: 3.57
• LOG S: -1.78
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 6