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

• ChemBase编号: 535272
• 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)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c18-16(21)10-1-3-20(4-2-10)8-12-5-11-6-14-15(24-9-23-14)7-13(11)19-17(12)22/h5-7,10H,1-4,8-9H2,(H2,18,21)(H,19,22)
• InChIKey: HOHFJZAUBYYYAQ-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-4-carboxamide
• IUPAC传统名: 1-({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)piperidine-4-carboxamide
• 别名: 1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.568439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4836457
• LogD (pH = 7.4): -0.71889687
• Log P: 0.3100697
• 摩尔折射率: 89.1088 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: 1.15
• LOG S: -2.58
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 3