N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 831482
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(C(=O)N(Cc2ccncc2)C2CCCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H22FN3O/c23-19-8-4-5-17-9-10-20(25-21(17)19)22(27)26(18-6-2-1-3-7-18)15-16-11-13-24-14-12-16/h4-5,8-14,18H,1-3,6-7,15H2
• InChIKey: SWQAFRVFEFZLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide
• 别名: N-cyclohexyl-8-fluoro-N-(4-pyridinylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.153919
• LogD (pH = 7.4): 4.261897
• Log P: 4.2635164
• 摩尔折射率: 102.1654 cm^3
• 极化性: 40.290936 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4