6-fluoro-2-oxo-N-[2-(piperidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 836472
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c12C(C(=O)NCCN3CCCCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NCCN1CCCCC1
• InChI: InChI=1S/C17H22FN3O2/c18-12-4-5-15-13(10-12)14(11-16(22)20-15)17(23)19-6-9-21-7-2-1-3-8-21/h4-5,10,14H,1-3,6-9,11H2,(H,19,23)(H,20,22)
• InChIKey: MWEYDIUZMYDDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5336336
• LogD (pH = 7.4): 0.23900376
• Log P: 1.1678094
• 摩尔折射率: 87.5222 cm^3
• 极化性: 32.745358 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: 1.22
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4