3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase编号: 834323
• 分子式: C18H18FNO
• 平均质量: 283.3400232
• 单一同位素质量: 283.13724242
• SMILES: c1(C(=O)C2CNCCC2)cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H18FNO/c19-17-11-14(18(21)15-7-4-10-20-12-15)8-9-16(17)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,20H,4,7,10,12H2
• InChIKey: BTRIJDPLCDTEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: (2-fluorobiphenyl-4-yl)(piperidin-3-yl)methanone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.370743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42000088
• LogD (pH = 7.4): 1.5761547
• Log P: 3.580306
• 摩尔折射率: 82.091 cm^3
• 极化性: 32.849472 Å^3
• 极化表面积: 29.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.9
• 极化表面积: 29.1 Å^2