4-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 486198
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H22N4O/c1-15-16(2)24-22-18(4-3-5-20(15)22)13-25-10-11-26(21(27)14-25)19-8-6-17(12-23)7-9-19/h3-9,24H,10-11,13-14H2,1-2H3
• InChIKey: YBQMGVBEFMXRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.2219586
• LogD (pH = 7.4): 3.144374
• Log P: 3.1873097
• 摩尔折射率: 107.1085 cm^3
• 极化性: 41.712234 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.079746
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.36
• LOG S: -4.95
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3