4,4,4-trifluoro-N-[(4-methylphenyl)(pyridin-4-yl)methyl]butanamide

• ChemBase编号: 586353
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(F)(F)(F)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H17F3N2O/c1-12-2-4-13(5-3-12)16(14-7-10-21-11-8-14)22-15(23)6-9-17(18,19)20/h2-5,7-8,10-11,16H,6,9H2,1H3,(H,22,23)
• InChIKey: CUPPXTGCVNWVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.672036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2268279
• LogD (pH = 7.4): 3.3313468
• Log P: 3.333116
• 摩尔折射率: 81.1535 cm^3
• 极化性: 30.394323 Å^3
• 极化表面积: 41.99 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: 2.64
• LOG S: -2.5
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6