N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 422189
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H27F2N3O2/c1-16(29)25-19-5-2-17(3-6-19)13-26-9-10-27(20(15-26)8-11-28)14-18-4-7-21(23)22(24)12-18/h2-7,12,20,28H,8-11,13-15H2,1H3,(H,25,29)
• InChIKey: RQJLKORDBQSUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0714205
• LogD (pH = 7.4): 1.8210484
• Log P: 2.4389744
• 摩尔折射率: 111.3871 cm^3
• 极化性: 41.800907 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -2.3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7