1-{4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 220849
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCN(C(=O)CCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCN(CC2)C(=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C26H31N3O4/c1-32-23-10-7-19(17-24(23)33-2)8-11-25(30)28-13-15-29(16-14-28)26(31)12-9-20-18-27-22-6-4-3-5-21(20)22/h3-7,10,17-18,27H,8-9,11-16H2,1-2H3
• InChIKey: OPDRAWOTYSDBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazin-1-yl}-3-(1H-indol-3-yl)propan-1-one

登记号

• PubChem SID: 164276759
• PubChem CID: 42506923

理论计算性质

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8323133
• LogD (pH = 7.4): 2.8323143
• Log P: 2.8323143
• 摩尔折射率: 127.2393 cm^3
• 极化性: 50.261932 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 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