4-chloro-2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 399860
• 分子式: C19H18ClF2NO2
• 平均质量: 365.8015264
• 单一同位素质量: 365.09941294
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)Cl)O)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cc(Cl)ccc1O)F
• InChI: InChI=1S/C19H18ClF2NO2/c20-14-3-6-18(24)13(8-14)11-23-7-1-2-12(10-23)19(25)16-9-15(21)4-5-17(16)22/h3-6,8-9,12,24H,1-2,7,10-11H2
• InChIKey: YIKXTQDHQZHFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl](2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.340174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.529715
• LogD (pH = 7.4): 4.0399113
• Log P: 4.1006875
• 摩尔折射率: 93.8642 cm^3
• 极化性: 35.51314 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4