3-{[1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 587275
• 分子式: C16H19F5N2O
• 平均质量: 350.326876
• 单一同位素质量: 350.14175434
• SMILES: C(C(CCN1CC(Cc2cc(C(=O)N)ccc2)CC1)(F)F)(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C16H19F5N2O/c17-15(18,16(19,20)21)5-7-23-6-4-12(10-23)8-11-2-1-3-13(9-11)14(22)24/h1-3,9,12H,4-8,10H2,(H2,22,24)
• InChIKey: DDNXLTXDULZSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.38655367
• LogD (pH = 7.4): 2.1248333
• Log P: 3.3159947
• 摩尔折射率: 80.345 cm^3
• 极化性: 29.384281 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.63
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 7