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

• ChemBase编号: 668356
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NC1CCN(CC1)c1cnccn1)F
• InChI: InChI=1S/C19H20FN5O2/c20-12-1-2-16-14(9-12)15(10-18(26)24-16)19(27)23-13-3-7-25(8-4-13)17-11-21-5-6-22-17/h1-2,5-6,9,11,13,15H,3-4,7-8,10H2,(H,23,27)(H,24,26)
• InChIKey: ROYKZEACYCOOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3757245
• LogD (pH = 7.4): 0.37583616
• Log P: 0.37583777
• 摩尔折射率: 99.3104 cm^3
• 极化性: 36.518993 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.39
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3