8-fluoro-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 467831
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c23-19-8-4-7-17-9-10-20(25-21(17)19)22(27)24-12-14-26-13-11-18(15-26)16-5-2-1-3-6-16/h1-10,18H,11-15H2,(H,24,27)
• InChIKey: WZGZRYBCRPJEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96424925
• LogD (pH = 7.4): 2.7372732
• Log P: 3.656988
• 摩尔折射率: 103.9255 cm^3
• 极化性: 40.806396 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5