6-fluoro-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 436012
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C1(C(=O)N2CCC(Oc3ncccn3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)Oc1ncccn1)F
• InChI: InChI=1S/C19H19FN4O3/c20-12-2-3-16-14(10-12)15(11-17(25)23-16)18(26)24-8-4-13(5-9-24)27-19-21-6-1-7-22-19/h1-3,6-7,10,13,15H,4-5,8-9,11H2,(H,23,25)
• InChIKey: OOROERZPFLXRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92995137
• LogD (pH = 7.4): 0.92996144
• Log P: 0.9299617
• 摩尔折射率: 96.8523 cm^3
• 极化性: 36.08964 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3