4-fluoro-2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 787868
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(c1c(ccc(c1)F)O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C20H22FNO3/c21-15-7-11-19(24)18(13-15)20(25)22-12-2-1-3-16(22)8-4-14-5-9-17(23)10-6-14/h5-7,9-11,13,16,23-24H,1-4,8,12H2
• InChIKey: WPQXTAVHEZUGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 4-fluoro-2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 4-fluoro-2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.899883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.822932
• LogD (pH = 7.4): 4.7054644
• Log P: 4.8246455
• 摩尔折射率: 94.8888 cm^3
• 极化性: 35.795494 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.74
• LOG S: -4.32
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4