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

• ChemBase编号: 863326
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3ncccn3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H23F3N4O/c21-20(22,23)16-5-7-17(8-6-16)26-19(28)9-4-15-3-1-12-27(13-15)14-18-24-10-2-11-25-18/h2,5-8,10-11,15H,1,3-4,9,12-14H2,(H,26,28)
• InChIKey: XKNPVCMBRHLFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(pyrimidin-2-ylmethyl)piperidin-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): 2.5514872
• LogD (pH = 7.4): 3.5090346
• Log P: 3.5562856
• 摩尔折射率: 102.5077 cm^3
• 极化性: 37.72727 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7