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

• ChemBase编号: 683170
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H27ClN2O3/c1-27-19-4-2-3-16(11-19)14-24-9-8-23(15-18(24)7-10-25)13-17-5-6-21(26)20(22)12-17/h2-6,11-12,18,25-26H,7-10,13-15H2,1H3
• InChIKey: MHWUZNVRDWCGAK-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}phenol
• IUPAC传统名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.217019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7059113
• LogD (pH = 7.4): 2.3448555
• Log P: 2.4852493
• 摩尔折射率: 109.3402 cm^3
• 极化性: 42.59635 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -1.29
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6