7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 593304
• 分子式: C23H30FN5O
• 平均质量: 411.5156032
• 单一同位素质量: 411.24343883
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCN1CCCCC1)CN(CCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CCN1CCCCC1)F)CCn1cccn1
• InChI: InChI=1S/C23H30FN5O/c1-26(12-14-28-11-5-8-25-28)18-20-16-19-6-7-21(24)17-22(19)29(23(20)30)15-13-27-9-3-2-4-10-27/h5-8,11,16-17H,2-4,9-10,12-15,18H2,1H3
• InChIKey: YVDOSCVOUUCIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.44376
• LogD (pH = 7.4): 1.0820631
• Log P: 2.5260277
• 摩尔折射率: 129.6236 cm^3
• 极化性: 44.705738 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.27
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 8