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

• ChemBase编号: 475805
• 分子式: C20H21F3N2O
• 平均质量: 362.3887496
• 单一同位素质量: 362.16059796
• SMILES: C(c1cc(CCNC(=O)c2c(C3CNCC3)cccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O/c21-20(22,23)16-5-3-4-14(12-16)8-11-25-19(26)18-7-2-1-6-17(18)15-9-10-24-13-15/h1-7,12,15,24H,8-11,13H2,(H,25,26)
• InChIKey: PDMPLQLHAKBSJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.44230038
• LogD (pH = 7.4): 0.8061308
• Log P: 3.676995
• 摩尔折射率: 96.1174 cm^3
• 极化性: 35.49698 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6