7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 352693
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCN1CCCCC1)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)n(CCN1CCCCC1)c(=O)c(c2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32FN5O/c27-23-8-7-21-18-22(20-30-12-15-31(16-13-30)25-6-2-3-9-28-25)26(33)32(24(21)19-23)17-14-29-10-4-1-5-11-29/h2-3,6-9,18-19H,1,4-5,10-17,20H2
• InChIKey: GNVGTXZPZHCLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 7-fluoro-1-[2-(1-piperidinyl)ethyl]-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9819693
• LogD (pH = 7.4): 2.5003157
• Log P: 3.4114718
• 摩尔折射率: 131.3364 cm^3
• 极化性: 49.32954 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6