N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 776010
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)cc(ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N4O/c1-3-26(2)17-11-18(25-13-24-17)27-10-4-5-15(12-27)19(28)14-6-8-16(9-7-14)20(21,22)23/h6-9,11,13,15H,3-5,10,12H2,1-2H3
• InChIKey: SQDZAPAEMMEWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: (1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperidin-3-yl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.226133
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2775767
• LogD (pH = 7.4): 4.5269356
• Log P: 4.672652
• 摩尔折射率: 104.9738 cm^3
• 极化性: 37.35037 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5