4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 207101
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C21H21ClN2O3/c1-14-9-20-18(12-19(14)25)15(10-21(26)27-20)13-23-5-7-24(8-6-23)17-4-2-3-16(22)11-17/h2-4,9-12,25H,5-8,13H2,1H3
• InChIKey: SEHHJMUAQWRYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164263011
• PubChem CID: 1778031

理论计算性质

• Acid pKa: 9.711738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.733471
• LogD (pH = 7.4): 3.9611049
• Log P: 4.06287
• 摩尔折射率: 107.7076 cm^3
• 极化性: 40.673775 Å^3
• 极化表面积: 53.01 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