4,4,4-trifluoro-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

• ChemBase编号: 537649
• 分子式: C10H17F3N2O
• 平均质量: 238.2499896
• 单一同位素质量: 238.12929783
• SMILES: C(F)(F)(F)CCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C10H17F3N2O/c1-15-5-3-8(7-15)6-14-9(16)2-4-10(11,12)13/h8H,2-7H2,1H3,(H,14,16)
• InChIKey: CVZFQRBPMQYVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• 别名: 4,4,4-trifluoro-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.112241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6139789
• LogD (pH = 7.4): -1.046483
• Log P: 0.61304873
• 摩尔折射率: 54.9431 cm^3
• 极化性: 20.536272 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: 0.56
• LOG S: -1.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4