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

• ChemBase编号: 480766
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C22H26F3N3O2/c1-2-10-28(13-15-6-7-15)14-18-8-9-19(21(30)27-18)20(29)26-12-16-4-3-5-17(11-16)22(23,24)25/h3-5,8-9,11,15H,2,6-7,10,12-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: RXAFPHVVDXMGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.238684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06774027
• LogD (pH = 7.4): 1.5108272
• Log P: 2.888796
• 摩尔折射率: 111.729 cm^3
• 极化性: 40.97201 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7