2-chloro-4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 663446
• 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(cc2)O)Cl)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H29ClN2O4/c1-28-19-9-17(10-20(12-19)29-2)14-25-7-6-24(15-18(25)5-8-26)13-16-3-4-22(27)21(23)11-16/h3-4,9-12,18,26-27H,5-8,13-15H2,1-2H3
• InChIKey: YAFLTSYZQRLUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 2-chloro-4-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.098593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.82036376
• LogD (pH = 7.4): 2.382982
• Log P: 2.426145
• 摩尔折射率: 115.8034 cm^3
• 极化性: 45.120518 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: 3.8
• LOG S: -1.38
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6