4-[(4-benzylpiperidin-1-yl)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 205938
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCC(CC2)Cc2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C23H25NO3/c1-16-11-22-20(14-21(16)25)19(13-23(26)27-22)15-24-9-7-18(8-10-24)12-17-5-3-2-4-6-17/h2-6,11,13-14,18,25H,7-10,12,15H2,1H3
• InChIKey: BFARNBHSGHICRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-benzylpiperidin-1-yl)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-[(4-benzylpiperidin-1-yl)methyl]-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164261848
• PubChem CID: 1806178

理论计算性质

• Acid pKa: 9.721778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9344939
• LogD (pH = 7.4): 3.6999807
• Log P: 4.313137
• 摩尔折射率: 107.7408 cm^3
• 极化性: 41.27974 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