3-(2-oxopiperidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide

• ChemBase编号: 575796
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C([C@H](NC(=O)CCN1C(=O)CCCC1)c1ccccc1)(F)(F)F
• Canonical SMILES: O=C(N[C@@H](C(F)(F)F)c1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)15(12-6-2-1-3-7-12)20-13(22)9-11-21-10-5-4-8-14(21)23/h1-3,6-7,15H,4-5,8-11H2,(H,20,22)/t15-/m1/s1
• InChIKey: FMZAWULFZRWQOM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopiperidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide
• IUPAC传统名: 3-(2-oxopiperidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide
• 别名: 3-(2-oxopiperidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.57395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9596689
• LogD (pH = 7.4): 1.9571332
• Log P: 1.9597013
• 摩尔折射率: 78.9914 cm^3
• 极化性: 29.741945 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6