3-(3-fluoro-4-phenylbenzoyl)-1-methylpiperidine

• ChemBase编号: 762321
• 分子式: C19H20FNO
• 平均质量: 297.3666032
• 单一同位素质量: 297.15289249
• SMILES: C(=O)(C1CN(CCC1)C)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C19H20FNO/c1-21-11-5-8-16(13-21)19(22)15-9-10-17(18(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3
• InChIKey: JCSVJRNJGQZJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-methylpiperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-methylpiperidine
• 别名: (2-fluoro-4-biphenylyl)(1-methyl-3-piperidinyl)methanone

理论计算性质

JChem

• Log P: 3.9633539
• 摩尔折射率: 87.3857 cm^3
• 极化性: 34.695324 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.33138
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5370411
• LogD (pH = 7.4): 3.2959669

Provided by Chembridge

• Log P: 4.5
• LOG S: -3.61
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0