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

• ChemBase编号: 719975
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CN1CCC(C(=O)N)CC1)(F)(F)F
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O2/c1-9-6-11(15(16,17)18)22-12(21-9)7-20-13(24)8-23-4-2-10(3-5-23)14(19)25/h6,10H,2-5,7-8H2,1H3,(H2,19,25)(H,20,24)
• InChIKey: AQQXRYWDLFGELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.255303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5089427
• LogD (pH = 7.4): -0.048329197
• Log P: 0.14519313
• 摩尔折射率: 83.9765 cm^3
• 极化性: 31.374502 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6