4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 500250
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CN(CC1)CC1CCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)CC1CCCC1
• InChI: InChI=1S/C17H21N3O/c18-11-14-5-7-16(8-6-14)20-10-9-19(13-17(20)21)12-15-3-1-2-4-15/h5-8,15H,1-4,9-10,12-13H2
• InChIKey: AWNRXFFZTGTLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(cyclopentylmethyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.540112
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82632136
• LogD (pH = 7.4): 2.1796362
• Log P: 2.3208065
• 摩尔折射率: 82.3625 cm^3
• 极化性: 31.837906 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.06
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3