2-hydroxy-N-{[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 769225
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C(CCN1CC(CNC(=O)CO)CCC1)(F)(F)F
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c12-11(13,14)3-5-16-4-1-2-9(7-16)6-15-10(18)8-17/h9,17H,1-8H2,(H,15,18)
• InChIKey: QHKYDDOSPKWFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6942837
• LogD (pH = 7.4): -0.90338755
• Log P: -0.030341899
• 摩尔折射率: 61.137 cm^3
• 极化性: 23.05094 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.63
• LOG S: -1.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5