3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4H-chromen-4-one

• ChemBase编号: 189528
• 分子式: C23H24ClNO3
• 平均质量: 397.89456
• 单一同位素质量: 397.14447131
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)Cl)ccc1O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3
• InChIKey: LBDVSYMOKHTHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC传统名: 3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-4-one

登记号

• PubChem SID: 164245438
• PubChem CID: 5345041

理论计算性质

• Acid pKa: 4.954454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9248183
• LogD (pH = 7.4): 4.0245614
• Log P: 4.0263004
• 摩尔折射率: 112.1534 cm^3
• 极化性: 43.259487 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 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