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

• ChemBase编号: 352797
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NC1CCN(CC1)Cc1ccccn1)F
• InChI: InChI=1S/C21H23FN4O2/c22-14-4-5-19-17(11-14)18(12-20(27)25-19)21(28)24-15-6-9-26(10-7-15)13-16-3-1-2-8-23-16/h1-5,8,11,15,18H,6-7,9-10,12-13H2,(H,24,28)(H,25,27)
• InChIKey: YETASNDTHBOMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7798518
• LogD (pH = 7.4): 0.70451105
• Log P: 0.9138775
• 摩尔折射率: 104.7457 cm^3
• 极化性: 39.584373 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.18
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4