2-(pyrrolidin-3-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 481339
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: C(c1ccc(cc1)CCNC(=O)CC1CNCC1)(F)(F)F
• Canonical SMILES: O=C(CC1CNCC1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O/c16-15(17,18)13-3-1-11(2-4-13)6-8-20-14(21)9-12-5-7-19-10-12/h1-4,12,19H,5-10H2,(H,20,21)
• InChIKey: YMZRQXJPGBKYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-3-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(pyrrolidin-3-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-pyrrolidin-3-yl-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.188258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2307712
• LogD (pH = 7.4): -1.1383408
• Log P: 2.009935
• 摩尔折射率: 75.0326 cm^3
• 极化性: 28.115387 Å^3
• 极化表面积: 41.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.88
• 极化表面积: 41.13 Å^2