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

• ChemBase编号: 726799
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: N1(C(=O)c2ccc(cc2)O)CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H25FN2O4/c1-28-19-7-4-16(20(22)12-19)13-23-9-10-24(14-17(23)8-11-25)21(27)15-2-5-18(26)6-3-15/h2-7,12,17,25-26H,8-11,13-14H2,1H3
• InChIKey: ARRZQMWMEYDEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.461205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4089708
• LogD (pH = 7.4): 1.904437
• Log P: 1.9539211
• 摩尔折射率: 105.0809 cm^3
• 极化性: 39.872307 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.33
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6