4-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 695267
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CN(C(=O)CCN2c3c(CC2)cccc3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCN1CCc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-28-19-8-6-18(7-9-19)25-15-14-24(16-22(25)27)21(26)11-13-23-12-10-17-4-2-3-5-20(17)23/h2-9H,10-16H2,1H3
• InChIKey: QIGWRPBZXNIVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(2,3-dihydroindol-1-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9128262
• LogD (pH = 7.4): 1.9235997
• Log P: 1.9237388
• 摩尔折射率: 108.1678 cm^3
• 极化性: 41.02417 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5