2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 379446
• 分子式: C12H15FN2O3
• 平均质量: 254.2575032
• 单一同位素质量: 254.10667057
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(CC1)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)F
• InChI: InChI=1S/C12H15FN2O3/c1-18-11-7-14-9(6-10(11)16)12(17)15-4-2-8(13)3-5-15/h6-8H,2-5H2,1H3,(H,14,16)
• InChIKey: MSMPFGYTWMGBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
• 别名: 2-[(4-fluoropiperidin-1-yl)carbonyl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.248418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38313237
• LogD (pH = 7.4): -0.38887817
• Log P: -0.38305792
• 摩尔折射率: 65.2881 cm^3
• 极化性: 23.823408 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2