4-(pyrrolidin-1-ylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}benzamide

• ChemBase编号: 406724
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: C(c1c(CCNC(=O)c2ccc(CN3CCCC3)cc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-6-2-1-5-17(19)11-12-25-20(27)18-9-7-16(8-10-18)15-26-13-3-4-14-26/h1-2,5-10H,3-4,11-15H2,(H,25,27)
• InChIKey: UVZQKTAIIQIDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}benzamide
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}benzamide
• 别名: 4-(pyrrolidin-1-ylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.93194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.043999
• LogD (pH = 7.4): 2.5952945
• Log P: 4.2857394
• 摩尔折射率: 101.4581 cm^3
• 极化性: 37.39705 Å^3
• 极化表面积: 32.34 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: 3.42
• LOG S: -4.87
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7