N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 508365
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H20FN5O2/c20-14-8-12-3-4-17(26)24-18(12)16(9-14)23-19(27)25-7-1-2-13(10-25)15-5-6-21-11-22-15/h5-6,8-9,11,13H,1-4,7,10H2,(H,23,27)(H,24,26)
• InChIKey: QHJBEIRFTDWZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.867563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6442802
• LogD (pH = 7.4): 1.6442928
• Log P: 1.6443073
• 摩尔折射率: 100.6334 cm^3
• 极化性: 36.506233 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2