N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 475871
• 分子式: C18H14FN3O2
• 平均质量: 323.3210632
• 单一同位素质量: 323.10700492
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)c2ccncc2)c[nH]c(=O)cc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H14FN3O2/c19-15-4-1-12(2-5-15)17(13-7-9-20-10-8-13)22-18(24)14-3-6-16(23)21-11-14/h1-11,17H,(H,21,23)(H,22,24)
• InChIKey: ROUUDKGDCKBQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.584471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1961069
• LogD (pH = 7.4): 1.3005779
• Log P: 1.302392
• 摩尔折射率: 87.7183 cm^3
• 极化性: 32.787006 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.74
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4