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

• ChemBase编号: 787615
• 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)CC1CCN(CC1)CC)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-3-23-6-4-12(5-7-23)9-15(24)20-10-14-21-11(2)8-13(22-14)16(17,18)19/h8,12H,3-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: VNXHYSUCBDPKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3385429
• LogD (pH = 7.4): 0.29840302
• Log P: 1.954219
• 摩尔折射率: 85.3934 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6