3-(5-fluoro-2-methoxybenzoyl)-1-methylpiperidine

• ChemBase编号: 847324
• 分子式: C14H18FNO2
• 平均质量: 251.2966232
• 单一同位素质量: 251.13215704
• SMILES: c1(C(=O)C2CN(CCC2)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C)F
• InChI: InChI=1S/C14H18FNO2/c1-16-7-3-4-10(9-16)14(17)12-8-11(15)5-6-13(12)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3
• InChIKey: HKYOVQFZVWVTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-methylpiperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-methylpiperidine
• 别名: (5-fluoro-2-methoxyphenyl)(1-methyl-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.772133
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.045309506
• LogD (pH = 7.4): 1.728912
• Log P: 2.1584573
• 摩尔折射率: 68.7127 cm^3
• 极化性: 26.254353 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.55
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2