1-(2-fluoro-4-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 578765
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(cc(cc1)C)F
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3
• InChIKey: FCINWTDGHYCKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(2-fluoro-4-methylbenzoyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9964505
• LogD (pH = 7.4): 0.99645036
• Log P: 0.99645054
• 摩尔折射率: 74.7382 cm^3
• 极化性: 28.047909 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.43
• LOG S: -0.89
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2