N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 395495
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H21FN4O3/c19-13-5-1-4-12-15(24)9-14(22-16(12)13)18(26)21-6-8-23-7-2-3-11(10-23)17(20)25/h1,4-5,9,11H,2-3,6-8,10H2,(H2,20,25)(H,21,26)(H,22,24)
• InChIKey: OCURSMMZTHYQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1802907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5402211
• LogD (pH = 7.4): -0.14459701
• Log P: -0.28556156
• 摩尔折射率: 97.3285 cm^3
• 极化性: 35.598534 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5