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

• ChemBase编号: 633758
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c18-16(21)10-2-1-3-20(7-10)8-12-4-11-5-14-15(24-9-23-14)6-13(11)19-17(12)22/h4-6,10H,1-3,7-9H2,(H2,18,21)(H,19,22)
• InChIKey: SXBRFLFSSPWODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5013697
• LogD (pH = 7.4): -0.7744305
• Log P: 0.46597716
• 摩尔折射率: 88.9548 cm^3
• 极化性: 33.550816 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 3