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

• ChemBase编号: 823384
• 分子式: C15H21F2N3O2
• 平均质量: 313.3429464
• 单一同位素质量: 313.16018337
• SMILES: N1(C(CN(CC(=O)N)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC(=O)N
• InChI: InChI=1S/C15H21F2N3O2/c16-13-2-1-11(7-14(13)17)8-20-5-4-19(10-15(18)22)9-12(20)3-6-21/h1-2,7,12,21H,3-6,8-10H2,(H2,18,22)
• InChIKey: SBYUSQOQFDAZQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.398946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1302097
• LogD (pH = 7.4): 0.058819663
• Log P: 0.14783153
• 摩尔折射率: 79.8183 cm^3
• 极化性: 30.460405 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.33
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 6