1-cyclopentyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 584683
• 分子式: C22H24F3N3O4
• 平均质量: 451.4388696
• 单一同位素质量: 451.17189092
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C22H24F3N3O4/c1-2-26-20(30)17-12-28(15-5-3-4-6-15)13-18(19(17)29)21(31)27-11-14-7-9-16(10-8-14)32-22(23,24)25/h7-10,12-13,15H,2-6,11H2,1H3,(H,26,30)(H,27,31)
• InChIKey: VHGYZHJUELAQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-ethyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.577534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.531847
• LogD (pH = 7.4): 3.531847
• Log P: 3.5318472
• 摩尔折射率: 107.3422 cm^3
• 极化性: 41.50363 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -7.32
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6