N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 356078
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H21FN4O2/c19-14-5-1-3-12-6-7-15(22-16(12)14)18(25)21-8-10-23-9-2-4-13(11-23)17(20)24/h1,3,5-7,13H,2,4,8-11H2,(H2,20,24)(H,21,25)
• InChIKey: UIXRXKQUACVUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3697577
• LogD (pH = 7.4): 0.40132153
• Log P: 1.1744891
• 摩尔折射率: 91.868 cm^3
• 极化性: 36.187523 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5