1-(2-methoxyacetyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 633559
• 分子式: C16H21F3N4O3
• 平均质量: 374.3581496
• 单一同位素质量: 374.15657521
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1CN(C(=O)COC)CCC1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O3/c1-10-6-12(16(17,18)19)22-13(21-10)7-20-15(25)11-4-3-5-23(8-11)14(24)9-26-2/h6,11H,3-5,7-9H2,1-2H3,(H,20,25)
• InChIKey: JPTHIGDUZPTLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.511246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6423657
• LogD (pH = 7.4): 0.6423424
• Log P: 0.64237314
• 摩尔折射率: 86.6403 cm^3
• 极化性: 32.430653 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.36
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6