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

• ChemBase编号: 681722
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(CC(CN(C(=O)CCC(F)(F)F)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-20(15(22)7-9-16(17,18)19)11-13-8-10-21(12-13)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: SKTGKVCYQCQWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5763268
• LogD (pH = 7.4): 2.7255676
• Log P: 2.727845
• 摩尔折射率: 80.3383 cm^3
• 极化性: 29.5932 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6