2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 854450
• 分子式: C22H28ClFN2O3
• 平均质量: 422.9207232
• 单一同位素质量: 422.17724867
• SMILES: c1(CN2CC(N(Cc3cc(cc(c3)OC)OC)CC2)CCO)c(F)cccc1Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H28ClFN2O3/c1-28-18-10-16(11-19(12-18)29-2)13-26-8-7-25(14-17(26)6-9-27)15-20-21(23)4-3-5-22(20)24/h3-5,10-12,17,27H,6-9,13-15H2,1-2H3
• InChIKey: JRNXBEGUNPVNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-6-fluorobenzyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5090481
• LogD (pH = 7.4): 3.0746872
• Log P: 3.347264
• 摩尔折射率: 114.0389 cm^3
• 极化性: 44.171345 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6