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

• ChemBase编号: 193467
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCC(CC1)C)O)CCCC3
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H25NO3/c1-13-8-10-21(11-9-13)12-17-18(22)7-6-15-14-4-2-3-5-16(14)20(23)24-19(15)17/h6-7,13,22H,2-5,8-12H2,1H3
• InChIKey: GEEDXBARCMXBCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249377
• PubChem CID: 5925738

理论计算性质

• Acid pKa: 6.588869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2451649
• LogD (pH = 7.4): 2.2674532
• Log P: 2.3030221
• 摩尔折射率: 94.8017 cm^3
• 极化性: 36.6216 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