6-fluoro-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 821803
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c12C(C(=O)NCC3(N4CCCCC4)CCCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCC1(CCCC1)N1CCCCC1)F
• InChI: InChI=1S/C21H28FN3O2/c22-15-6-7-18-16(12-15)17(13-19(26)24-18)20(27)23-14-21(8-2-3-9-21)25-10-4-1-5-11-25/h6-7,12,17H,1-5,8-11,13-14H2,(H,23,27)(H,24,26)
• InChIKey: GXNZJSAEBLKPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.890889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87619144
• LogD (pH = 7.4): 0.55757695
• Log P: 2.44628
• 摩尔折射率: 103.825 cm^3
• 极化性: 39.365414 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4