1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 324102
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)22-11-2-9-20(25,14-23)10-12-22/h1,3-8,13,23,25H,2,9-12,14H2
• InChIKey: UAUOSNRMKQJGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 60.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1302543
• LogD (pH = 7.4): 2.1302543
• Log P: 2.1302545
• 摩尔折射率: 94.8332 cm^3
• 极化性: 37.150978 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3