N-methyl-2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetamide

• ChemBase编号: 821628
• 分子式: C11H19F3N2O
• 平均质量: 252.2765696
• 单一同位素质量: 252.1449479
• SMILES: C(CCN1CCC(CC(=O)NC)CC1)(F)(F)F
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CCC(F)(F)F
• InChI: InChI=1S/C11H19F3N2O/c1-15-10(17)8-9-2-5-16(6-3-9)7-4-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
• InChIKey: KWLNGZIAMCOEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-methyl-2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
• 别名: N-methyl-2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.404347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6364708
• LogD (pH = 7.4): 0.1435267
• Log P: 0.8800357
• 摩尔折射率: 59.5659 cm^3
• 极化性: 22.338974 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4