N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 836924
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2)C2CCCNC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-12-8-16(19(20,21)22)26-17(25-12)11-24-18(27)14-5-2-4-13(9-14)15-6-3-7-23-10-15/h2,4-5,8-9,15,23H,3,6-7,10-11H2,1H3,(H,24,27)
• InChIKey: ISPWJUJNLLUVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.688595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48483104
• LogD (pH = 7.4): 0.35713625
• Log P: 2.8499155
• 摩尔折射率: 96.3579 cm^3
• 极化性: 35.56711 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5