6-fluoro-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 687283
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: C1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)Cc1nccn1C)F
• InChI: InChI=1S/C19H22FN5O2/c1-23-5-4-21-17(23)12-24-6-8-25(9-7-24)19(27)15-11-18(26)22-16-3-2-13(20)10-14(15)16/h2-5,10,15H,6-9,11-12H2,1H3,(H,22,26)
• InChIKey: FFTDMYOECHVXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32816562
• LogD (pH = 7.4): 0.25165552
• Log P: 0.27244002
• 摩尔折射率: 100.099 cm^3
• 极化性: 37.256424 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3