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

• ChemBase编号: 365950
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c(C(=O)NCc2ccc(cc2)OC)ccc(n1)c1ccccc1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-29-20-9-7-18(8-10-20)17-25-24(28)21-11-12-22(19-5-3-2-4-6-19)26-23(21)27-13-15-30-16-14-27/h2-12H,13-17H2,1H3,(H,25,28)
• InChIKey: YBLIRZZQWYHNNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.868052
• LogD (pH = 7.4): 3.913161
• Log P: 3.9137683
• 摩尔折射率: 117.5328 cm^3
• 极化性: 45.640533 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.71
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5