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

• ChemBase编号: 524256
• 分子式: C24H33ClN2O4
• 平均质量: 448.98282
• 单一同位素质量: 448.21288523
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C24H33ClN2O4/c1-16-17(2)23(30-3)6-5-18(16)14-27-9-8-26(15-20(27)7-10-28)13-19-11-24(31-4)22(29)12-21(19)25/h5-6,11-12,20,28-29H,7-10,13-15H2,1-4H3
• InChIKey: GBXPZNRZQWBBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.212433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3414578
• LogD (pH = 7.4): 3.1068327
• Log P: 3.6463616
• 摩尔折射率: 125.8858 cm^3
• 极化性: 48.630867 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 4.71
• LOG S: -2.36
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6