N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide

• ChemBase编号: 401712
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c1(c(C(=O)NCc2c(F)cccc2)ccc(n1)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c24-20-9-5-4-8-18(20)16-25-23(28)19-10-11-21(17-6-2-1-3-7-17)26-22(19)27-12-14-29-15-13-27/h1-11H,12-16H2,(H,25,28)
• InChIKey: CZEGFKSBEUKDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-2-(4-morpholinyl)-6-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.19756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.168427
• LogD (pH = 7.4): 4.2135344
• Log P: 4.2141414
• 摩尔折射率: 111.286 cm^3
• 极化性: 42.761387 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5