3-benzyl-1-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 565009
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-24-19-10-6-5-9-18(19)22(21(24)27,15-17-7-3-2-4-8-17)16-20(26)25-13-11-23-12-14-25/h2-10,23H,11-16H2,1H3
• InChIKey: SLHRAROERIZTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43259704
• LogD (pH = 7.4): 1.2814565
• Log P: 1.8422976
• 摩尔折射率: 105.1097 cm^3
• 极化性: 40.80918 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4