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

• ChemBase编号: 383222
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1CCN(CC1)C(C)C)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2CCN(CC2)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-10(2)23-6-4-12(5-7-23)15(24)20-9-14-21-11(3)8-13(22-14)16(17,18)19/h8,10,12H,4-7,9H2,1-3H3,(H,20,24)
• InChIKey: PNGHFFDGMOYFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3011758
• LogD (pH = 7.4): 0.111064054
• Log P: 2.173205
• 摩尔折射率: 85.2371 cm^3
• 极化性: 31.847507 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5