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

• ChemBase编号: 591351
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H20N2O5/c1-23-18(22)14-4-2-3-5-20(14)9-12-6-11-7-15-16(25-10-24-15)8-13(11)19-17(12)21/h6-8,14H,2-5,9-10H2,1H3,(H,19,21)
• InChIKey: WBOWPVSRPVAAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7962286
• LogD (pH = 7.4): 1.6903902
• Log P: 1.7301015
• 摩尔折射率: 91.6457 cm^3
• 极化性: 34.955715 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 4