3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide

• ChemBase编号: 456599
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(c1cc(c2ccc(cc2)F)ccc1)NCC1(CCNCCC1)O
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H23FN2O2/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)23-14-20(25)9-2-11-22-12-10-20/h1,3-8,13,22,25H,2,9-12,14H2,(H,23,24)
• InChIKey: AJHBDDKFAWOYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide
• 别名: 4'-fluoro-N-[(4-hydroxy-4-azepanyl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.278248
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.97466743
• LogD (pH = 7.4): -0.12570314
• Log P: 2.2322772
• 摩尔折射率: 96.3686 cm^3
• 极化性: 38.05845 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4