2-[4-(2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 612908
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(cc2)CCC3)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H21N3O2/c1-15-13-25(20-8-3-2-5-19(20)12-23)21(26)14-24(15)22(27)18-10-9-16-6-4-7-17(16)11-18/h2-3,5,8-11,15H,4,6-7,13-14H2,1H3
• InChIKey: PPTUFBLAWPWWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,3-dihydro-1H-inden-5-ylcarbonyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1564212
• LogD (pH = 7.4): 3.1564212
• Log P: 3.1564214
• 摩尔折射率: 103.4602 cm^3
• 极化性: 38.899803 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.14
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2