N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 355702
• 分子式: C24H22F3N3O3
• 平均质量: 457.4449896
• 单一同位素质量: 457.16132624
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C24H22F3N3O3/c1-28-23(32)17-13-30(9-5-8-15-6-3-2-4-7-15)14-18(22(17)31)24(33)29-12-16-10-19(25)21(27)20(26)11-16/h2-4,6-7,10-11,13-14H,5,8-9,12H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XPBJGMQNLIHGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-N'-(3,4,5-trifluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.232631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2750344
• LogD (pH = 7.4): 3.275034
• Log P: 3.2750347
• 摩尔折射率: 117.7279 cm^3
• 极化性: 43.47414 Å^3
• 极化表面积: 78.51 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: 2.06
• LOG S: -7.88
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8