1-({2-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 658874
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN2CCC(C(=O)N)CC2)cccc1)C(F)(F)F
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1ccccc1c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-11-15(19(20,21)22)24-17(25-18(11)28)14-5-3-2-4-13(14)10-26-8-6-12(7-9-26)16(23)27/h2-5,12H,6-10H2,1H3,(H2,23,27)(H,24,25,28)
• InChIKey: MKKJKQAODVPWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({2-[5-methyl-4-oxo-6-(trifluoromethyl)-3H-pyrimidin-2-yl]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]benzyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.068202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2927438
• LogD (pH = 7.4): 0.34676772
• Log P: 0.93848854
• 摩尔折射率: 99.6447 cm^3
• 极化性: 36.5127 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.6
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4