3-(pyrrolidine-1-carbonyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine

• ChemBase编号: 695744
• 分子式: C19H17F3N2O
• 平均质量: 346.3462896
• 单一同位素质量: 346.12929783
• SMILES: C(=O)(c1c(/C=C/c2ccc(C(F)(F)F)cc2)nccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1/C=C/c1ccc(cc1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H17F3N2O/c20-19(21,22)15-8-5-14(6-9-15)7-10-17-16(4-3-11-23-17)18(25)24-12-1-2-13-24/h3-11H,1-2,12-13H2/b10-7+
• InChIKey: PJOLMRSXNQDKMZ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidine-1-carbonyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine
• IUPAC传统名: 3-(pyrrolidine-1-carbonyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-2-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9061556
• LogD (pH = 7.4): 3.9106562
• Log P: 3.910714
• 摩尔折射率: 91.2953 cm^3
• 极化性: 33.085552 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.64
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4