4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 461277
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C25H36N2O5/c1-17-18(2)22(30-3)7-6-20(17)15-27-10-9-26(16-21(27)8-11-28)14-19-12-23(31-4)25(29)24(13-19)32-5/h6-7,12-13,21,28-29H,8-11,14-16H2,1-5H3
• InChIKey: UTFJVKGAYPEUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.362156
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.49443734
• LogD (pH = 7.4): 2.262889
• Log P: 2.9272122
• 摩尔折射率: 127.5442 cm^3
• 极化性: 49.281998 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.56
• LOG S: -1.27
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 6