N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 478459
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)Cc1ncccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)Cc2ccccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O2/c1-13-10-16(20(21,22)23)27-17(26-13)7-9-25-19(30)14-5-6-18(29)28(11-14)12-15-4-2-3-8-24-15/h2-4,8,10,14H,5-7,9,11-12H2,1H3,(H,25,30)
• InChIKey: ZMXGIAJQDSHLIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5020771
• LogD (pH = 7.4): 1.5196552
• Log P: 1.5198845
• 摩尔折射率: 102.1741 cm^3
• 极化性: 38.437923 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.57
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6