2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 596229
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc(n1)C)F
• InChI: InChI=1S/C20H23FN2O2/c1-14-5-3-7-17(22-14)13-23-10-4-6-15(12-23)20(24)18-11-16(21)8-9-19(18)25-2/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3
• InChIKey: RXZZHRMEBJNAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (5-fluoro-2-methoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.762691
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.648189
• LogD (pH = 7.4): 2.7980578
• Log P: 2.8781002
• 摩尔折射率: 95.2377 cm^3
• 极化性: 36.699886 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4