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

• ChemBase编号: 343452
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(C(=O)N(CC2CN(c3ccccc3)CC2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H22FN3O/c1-25(14-16-12-13-26(15-16)18-7-3-2-4-8-18)22(27)20-11-10-17-6-5-9-19(23)21(17)24-20/h2-11,16H,12-15H2,1H3
• InChIKey: OUAFJEBEECZTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.781447
• LogD (pH = 7.4): 3.930683
• Log P: 3.9329603
• 摩尔折射率: 104.7633 cm^3
• 极化性: 40.49457 Å^3
• 极化表面积: 36.44 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: 2.63
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4