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

• ChemBase编号: 759228
• 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)C1CN(CC(=O)N)CCC1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O2/c1-9-5-11(15(16,17)18)22-13(21-9)6-20-14(25)10-3-2-4-23(7-10)8-12(19)24/h5,10H,2-4,6-8H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: ZQMRNUQCDPQHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 11.516373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.70118
• LogD (pH = 7.4): -0.06142391
• Log P: 0.29113275
• 摩尔折射率: 83.8225 cm^3

Provided by Chembridge

• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.92