3-[2-oxo-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 461362
• 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)cccc3)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O2/c23-14-16-4-3-7-20(12-16)25-11-10-24(15-21(25)26)22(27)19-9-8-17-5-1-2-6-18(17)13-19/h1-7,12,19H,8-11,13,15H2
• InChIKey: VZKALJOYMSCVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 3-[2-oxo-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 3-[2-oxo-4-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.29934
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7495763
• LogD (pH = 7.4): 2.7495766
• Log P: 2.7495766
• 摩尔折射率: 102.6261 cm^3
• 极化性: 39.269028 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: 3.08
• LOG S: -4.72
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2