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

• ChemBase编号: 319713
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C17H19FN6O2/c18-12-7-11-1-2-15(25)22-16(11)14(8-12)21-17(26)23-5-3-13(4-6-23)24-9-19-20-10-24/h7-10,13H,1-6H2,(H,21,26)(H,22,25)
• InChIKey: AAYIJZLCYUADDE-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)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.034787275
• LogD (pH = 7.4): -0.034542676
• Log P: -0.034525387
• 摩尔折射率: 97.3241 cm^3
• 极化性: 34.290024 Å^3
• 极化表面积: 92.15 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: 0.52
• LOG S: -2.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2