2-fluoro-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide

• ChemBase编号: 396594
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: c1(c(c2ccc(C(N3CCCCC3)C)cc2)cccc1F)C(=O)N
• Canonical SMILES: CC(c1ccc(cc1)c1cccc(c1C(=O)N)F)N1CCCCC1
• InChI: InChI=1S/C20H23FN2O/c1-14(23-12-3-2-4-13-23)15-8-10-16(11-9-15)17-6-5-7-18(21)19(17)20(22)24/h5-11,14H,2-4,12-13H2,1H3,(H2,22,24)
• InChIKey: CAYFSEKZISGRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide
• IUPAC传统名: 2-fluoro-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide
• 别名: 3-fluoro-4'-(1-piperidin-1-ylethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.279839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3937848
• LogD (pH = 7.4): 1.5105228
• Log P: 3.8221514
• 摩尔折射率: 95.5925 cm^3
• 极化性: 37.455208 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.42
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4