3-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}phenol

• ChemBase编号: 710456
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C20H22F2N2O3/c21-18-5-4-14(10-19(18)22)12-23-7-8-24(13-16(23)6-9-25)20(27)15-2-1-3-17(26)11-15/h1-5,10-11,16,25-26H,6-9,12-13H2
• InChIKey: WTWVBFOPVXUOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8132944
• LogD (pH = 7.4): 2.2286131
• Log P: 2.2542944
• 摩尔折射率: 98.8341 cm^3
• 极化性: 37.053974 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: 1.04
• LOG S: -2.25
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5