3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 509667
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCN(C(=O)C)CC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-17-20(15-23(30)26-13-11-25(12-14-26)18(2)28)24-21(9-6-10-22(24)29)27(17)16-19-7-4-3-5-8-19/h3-5,7-8H,6,9-16H2,1-2H3
• InChIKey: CHCQYHICPRUVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-1-benzyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6249846
• LogD (pH = 7.4): 1.6249846
• Log P: 1.6249846
• 摩尔折射率: 117.0205 cm^3
• 极化性: 44.267033 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4