4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 204822
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C28H28N2O3/c1-20-16-26-24(18-25(20)31)23(17-27(32)33-26)19-29-12-14-30(15-13-29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-18,28,31H,12-15,19H2,1H3
• InChIKey: RNWIXHXHMGKHGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260732
• PubChem CID: 1770504

理论计算性质

• Acid pKa: 9.725235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4159544
• LogD (pH = 7.4): 4.1879888
• Log P: 4.932411
• 摩尔折射率: 131.2997 cm^3
• 极化性: 50.646927 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 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