4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 850631
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(C(=O)C2CN(Cc3ccncc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccncc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-24-18-5-4-16(20)11-17(18)19(23)15-3-2-10-22(13-15)12-14-6-8-21-9-7-14/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: OPJJVSZLDZKIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (5-fluoro-2-methoxyphenyl)[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.763493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73482686
• LogD (pH = 7.4): 2.3465376
• Log P: 2.665258
• 摩尔折射率: 91.1684 cm^3
• 极化性: 34.935432 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: 3.04
• LOG S: -2.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4