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

• ChemBase编号: 554782
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H23N3O4/c1-21(6-7-22-5-3-2-4-18(22)23)11-14-8-13-9-16-17(26-12-25-16)10-15(13)20-19(14)24/h8-10H,2-7,11-12H2,1H3,(H,20,24)
• InChIKey: YUKNFRBRDKKEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3413095
• LogD (pH = 7.4): 0.39525118
• Log P: 0.9610122
• 摩尔折射率: 98.6913 cm^3
• 极化性: 37.219803 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5