8-[(2-methylpiperidin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 205997
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H19NO4/c1-11-4-2-3-5-18(11)9-12-6-17(19)22-14-8-16-15(7-13(12)14)20-10-21-16/h6-8,11H,2-5,9-10H2,1H3
• InChIKey: RQGWUHDQRLWIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methylpiperidin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-[(2-methylpiperidin-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 164261907
• PubChem CID: 4366656

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08631024
• LogD (pH = 7.4): 1.8255196
• Log P: 2.4009042
• 摩尔折射率: 81.6598 cm^3
• 极化性: 31.857458 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds