4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 206716
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: c12c(c(cc(=O)o1)CN1CCN(C(c3ccccc3)c3ccccc3)CC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C28H28N2O3/c1-20-25(31)13-12-24-23(18-26(32)33-28(20)24)19-29-14-16-30(17-15-29)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27,31H,14-17,19H2,1H3
• InChIKey: AXSCJLSEXYZRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164262626
• PubChem CID: 5576567

理论计算性质

• Acid pKa: 8.525446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.413134
• LogD (pH = 7.4): 4.124527
• Log P: 4.4360123
• 摩尔折射率: 131.2997 cm^3
• 极化性: 50.648346 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