2-(pyrrolidin-3-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide

• ChemBase编号: 695059
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)25-14-5-3-4-13(10-14)23-17(24)16-7-2-1-6-15(16)12-8-9-22-11-12/h1-7,10,12,22H,8-9,11H2,(H,23,24)
• InChIKey: BSCFHBURCDOLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0002462
• LogD (pH = 7.4): 1.3722671
• Log P: 4.234692
• 摩尔折射率: 85.4048 cm^3
• 极化性: 32.764145 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5