4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 461756
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-14-8-9-18-17(12-14)15(2)20(22-18)21(26)23-10-11-24(19(25)13-23)16-6-4-3-5-7-16/h3-9,12,22H,10-11,13H2,1-2H3
• InChIKey: UTGHGADOOJRRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.6270895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9216704
• LogD (pH = 7.4): 2.9216702
• Log P: 2.9216704
• 摩尔折射率: 101.485 cm^3
• 极化性: 39.33403 Å^3
• 极化表面积: 56.41 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: 1.64
• LOG S: -3.13
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2