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

• ChemBase编号: 397333
• 分子式: C15H20F2N2O3
• 平均质量: 314.3277064
• 单一同位素质量: 314.14419895
• SMILES: N1(C(=O)CO)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)CO
• InChI: InChI=1S/C15H20F2N2O3/c16-13-2-1-11(7-14(13)17)8-18-4-5-19(15(22)10-21)9-12(18)3-6-20/h1-2,7,12,20-21H,3-6,8-10H2
• InChIKey: NFXOTNYXIRVSMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5723193
• LogD (pH = 7.4): -0.123705514
• Log P: -0.113562874
• 摩尔折射率: 77.8849 cm^3
• 极化性: 29.61139 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.68
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5