1-cyclopentyl-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 486182
• 分子式: C23H24F3N3O4
• 平均质量: 463.4495696
• 单一同位素质量: 463.17189092
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C23H24F3N3O4/c1-2-11-27-21(31)18-13-29(16-5-3-4-6-16)14-19(20(18)30)22(32)28-12-15-7-9-17(10-8-15)33-23(24,25)26/h2,7-10,13-14,16H,1,3-6,11-12H2,(H,27,31)(H,28,32)
• InChIKey: NIJVEWUIQYKERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-cyclopentyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.602967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9062889
• LogD (pH = 7.4): 3.9062889
• Log P: 3.906289
• 摩尔折射率: 111.7563 cm^3
• 极化性: 43.07014 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -7.57
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8