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

• ChemBase编号: 480948
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1CCN(CC1)C(C)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCN(CC2)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-11(2)24-8-5-13(6-9-24)16(25)21-7-4-15-22-12(3)10-14(23-15)17(18,19)20/h10-11,13H,4-9H2,1-3H3,(H,21,25)
• InChIKey: OPALGUQPZXLPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1104392
• LogD (pH = 7.4): 0.30177683
• Log P: 2.3639853
• 摩尔折射率: 89.9365 cm^3
• 极化性: 33.665874 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6