7-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 601827
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C21H26FN3O2/c1-24-8-4-14(5-9-24)15-6-10-25(11-7-15)21(27)18-13-20(26)23-19-12-16(22)2-3-17(18)19/h2-3,12-15H,4-11H2,1H3,(H,23,26)
• InChIKey: CPJYPFXXJYRNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-[(1'-methyl-4,4'-bipiperidin-1-yl)carbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3135993
• LogD (pH = 7.4): 0.16358927
• Log P: 1.9834176
• 摩尔折射率: 105.4755 cm^3
• 极化性: 39.187252 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2