3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide

• ChemBase编号: 644309
• 分子式: C15H25F3N2O
• 平均质量: 306.3670096
• 单一同位素质量: 306.19189809
• SMILES: C(CCN1CC(CCNC(=O)C=C(C)C)CCC1)(F)(F)F
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H25F3N2O/c1-12(2)10-14(21)19-7-5-13-4-3-8-20(11-13)9-6-15(16,17)18/h10,13H,3-9,11H2,1-2H3,(H,19,21)
• InChIKey: HFXQQNBKOMFXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide
• IUPAC传统名: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide
• 别名: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 14.591853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4651847
• LogD (pH = 7.4): 1.306134
• Log P: 2.4959471
• 摩尔折射率: 78.7378 cm^3
• 极化性: 29.341124 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.83
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6