6-[(diethylamino)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 534248
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC)CC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C19H22F3N3O2/c1-3-25(4-2)12-15-8-9-16(18(27)24-15)17(26)23-11-13-6-5-7-14(10-13)19(20,21)22/h5-10H,3-4,11-12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: RKXKESIRDPGCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.185058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.600172
• LogD (pH = 7.4): 1.1621358
• Log P: 2.0716453
• 摩尔折射率: 100.0116 cm^3
• 极化性: 36.2065 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.36
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4