1-(3,5-dimethylphenyl)-4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 752351
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CN(C(=O)C2Nc3c(C2)cc(cc3)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-4-5-19-17(9-14)12-20(23-19)22(27)24-6-7-25(21(26)13-24)18-10-15(2)8-16(3)11-18/h4-5,8-11,20,23H,6-7,12-13H2,1-3H3
• InChIKey: AKTADRUBNXVVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9612327
• LogD (pH = 7.4): 2.9613504
• Log P: 2.961352
• 摩尔折射率: 107.6393 cm^3
• 极化性: 40.189983 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2