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

• ChemBase编号: 191344
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)Cl)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C22H22ClNO3/c1-14-4-2-3-11-24(14)12-18-20(25)10-9-17-21(26)19(13-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,13-14,25H,2-4,11-12H2,1H3
• InChIKey: NCXXDDQPOLAHET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247254
• PubChem CID: 5738369

理论计算性质

• Acid pKa: 4.9534173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4059432
• LogD (pH = 7.4): 3.498489
• Log P: 3.5044384
• 摩尔折射率: 107.6294 cm^3
• 极化性: 41.418343 Å^3
• 极化表面积: 49.77 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

• 分类: Derivatives & analogs of Natural Compounds