3-hydroxy-4-(piperidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 193029
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCCC1)O)CCCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2
• InChIKey: DCHFPDPBVJROEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-(piperidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-hydroxy-4-(piperidin-1-ylmethyl)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164248939
• PubChem CID: 5381220

理论计算性质

• Acid pKa: 6.587977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9759779
• LogD (pH = 7.4): 1.9973227
• Log P: 2.0270982
• 摩尔折射率: 90.2531 cm^3
• 极化性: 34.779526 Å^3
• 极化表面积: 49.77 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