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

• ChemBase编号: 773912
• 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)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-12(23)20-8-13-3-2-4-22(9-13)10-15-5-14-6-17-18(26-11-25-17)7-16(14)21-19(15)24/h5-7,13H,2-4,8-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: IHMQWRPFCPFNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.564955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.211979
• LogD (pH = 7.4): -0.4465353
• Log P: 0.57608354
• 摩尔折射率: 98.4495 cm^3
• 极化性: 37.219803 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 4