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

• ChemBase编号: 439965
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C22H29ClN2O4/c1-28-19-5-3-4-16(10-19)14-25-8-7-24(15-18(25)6-9-26)13-17-11-20(23)22(27)21(12-17)29-2/h3-5,10-12,18,26-27H,6-9,13-15H2,1-2H3
• InChIKey: ATLMWHOQTSNIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.581716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.58465374
• LogD (pH = 7.4): 2.2878823
• Log P: 2.5444665
• 摩尔折射率: 115.8034 cm^3
• 极化性: 45.125847 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: 3.48
• LOG S: -1.24
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6