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

• ChemBase编号: 599251
• 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)CNC(=O)CC1CCN(CC1)C(C)C)(F)(F)F
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-11(2)24-6-4-13(5-7-24)9-16(25)21-10-15-22-12(3)8-14(23-15)17(18,19)20/h8,11,13H,4-7,9-10H2,1-3H3,(H,21,25)
• InChIKey: VKRPJOMCXUFFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.0603012
• LogD (pH = 7.4): 0.43701544
• Log P: 2.3647134
• 摩尔折射率: 89.8122 cm^3
• 极化性: 33.664917 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
• Acid pKa: 11.87562
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1