6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 712320
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncncc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)15-3-1-2-13(8-15)10-26-11-14(4-5-17(26)27)18(28)24-9-16-6-7-23-12-25-16/h1-3,6-8,12,14H,4-5,9-11H2,(H,24,28)
• InChIKey: ZRUPQKTVGQCZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-(4-pyrimidinylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.44138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3687539
• LogD (pH = 7.4): 1.3687733
• Log P: 1.3687772
• 摩尔折射率: 95.9014 cm^3
• 极化性: 35.697437 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.68
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5