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

• ChemBase编号: 339413
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(C(=O)N2CCN(CC2)CCn2cccc2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)CCn1cccc1)F
• InChI: InChI=1S/C20H23FN4O2/c21-15-3-4-18-16(13-15)17(14-19(26)22-18)20(27)25-11-9-24(10-12-25)8-7-23-5-1-2-6-23/h1-6,13,17H,7-12,14H2,(H,22,26)
• InChIKey: RDRAAVRIAMVQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24923751
• LogD (pH = 7.4): 1.2534205
• Log P: 1.4748755
• 摩尔折射率: 102.0524 cm^3
• 极化性: 38.12046 Å^3
• 极化表面积: 57.58 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4