3-[1-(pyrimidin-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 436456
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: N1(c2ncccn2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)15-5-7-16(8-6-15)25-17(27)9-4-14-3-1-12-26(13-14)18-23-10-2-11-24-18/h2,5-8,10-11,14H,1,3-4,9,12-13H2,(H,25,27)
• InChIKey: BEBNIRUHFXQDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyrimidin-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(pyrimidin-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-(1-pyrimidin-2-ylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9307117
• LogD (pH = 7.4): 3.932922
• Log P: 3.9329503
• 摩尔折射率: 98.8289 cm^3
• 极化性: 35.54311 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6