7-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 715299
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)OCO1)CCN1CCCCC1)CN(CCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2n(c1=O)CCN1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C24H31N5O3/c1-26(10-12-28-9-5-6-25-28)17-20-14-19-15-22-23(32-18-31-22)16-21(19)29(24(20)30)13-11-27-7-3-2-4-8-27/h5-6,9,14-16H,2-4,7-8,10-13,17-18H2,1H3
• InChIKey: RIMVKVDGLNLIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-5-[2-(1-piperidinyl)ethyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9587736
• LogD (pH = 7.4): 0.567055
• Log P: 2.0065594
• 摩尔折射率: 135.1741 cm^3
• 极化性: 47.51978 Å^3
• 极化表面积: 63.07 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.17
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 8