8-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

• ChemBase编号: 227566
• 分子式: C24H23ClN2O5
• 平均质量: 454.90282
• 单一同位素质量: 454.12954953
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCCCC1)cnc2C.Cl
• Canonical SMILES: O=c1oc2cc3OCOc3cc2c(c1)c1cc2c(o1)c(C)ncc2CN1CCCCC1.Cl
• InChI: InChI=1S/C24H22N2O5.ClH/c1-14-24-16(15(11-25-14)12-26-5-3-2-4-6-26)7-19(31-24)18-9-23(27)30-20-10-22-21(8-17(18)20)28-13-29-22;/h7-11H,2-6,12-13H2,1H3;1H
• InChIKey: WHWZXWIQRJIJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride
• IUPAC传统名: 8-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

登记号

• PubChem SID: 164283476
• PubChem CID: 71754693

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26708028
• LogD (pH = 7.4): 1.4820701
• Log P: 2.6243768
• 摩尔折射率: 122.7061 cm^3
• 极化性: 44.84042 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds