6-fluoro-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 619883
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(C(=O)N2CCN(c3ncccc3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)c1ccccn1)F
• InChI: InChI=1S/C19H19FN4O2/c20-13-4-5-16-14(11-13)15(12-18(25)22-16)19(26)24-9-7-23(8-10-24)17-3-1-2-6-21-17/h1-6,11,15H,7-10,12H2,(H,22,25)
• InChIKey: ACIGNFHECOYPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(2-pyridinyl)-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): 0.77046156
• LogD (pH = 7.4): 1.5955634
• Log P: 1.6374997
• 摩尔折射率: 96.963 cm^3
• 极化性: 35.54468 Å^3
• 极化表面积: 65.54 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: 1.1
• LOG S: -2.72
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2