8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 423330
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H21FN4O2/c22-17-8-3-7-16-19(27)11-18(25-20(16)17)21(28)24-15-6-4-10-26(13-15)12-14-5-1-2-9-23-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,24,28)(H,25,27)
• InChIKey: IFDXFPYWOZBYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1,4-dihydro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.362431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5566107
• LogD (pH = 7.4): 1.8846577
• Log P: 2.0121076
• 摩尔折射率: 106.4231 cm^3
• 极化性: 39.33495 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4