8-(piperidin-1-ylmethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 206933
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C16H17NO4/c18-16-6-11(9-17-4-2-1-3-5-17)12-7-14-15(20-10-19-14)8-13(12)21-16/h6-8H,1-5,9-10H2
• InChIKey: UALWBDPOXAPSQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262843
• PubChem CID: 1777607

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10156658
• LogD (pH = 7.4): 1.5725139
• Log P: 1.9843292
• 摩尔折射率: 77.241 cm^3
• 极化性: 30.020315 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