4-{5-methyl-2-oxo-4-[3-(piperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 525831
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCN1CCCCC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H26N4O2/c1-16-14-24(18-7-5-17(13-21)6-8-18)20(26)15-23(16)19(25)9-12-22-10-3-2-4-11-22/h5-8,16H,2-4,9-12,14-15H2,1H3
• InChIKey: XNRHWXBDTGEFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-2-oxo-4-[3-(piperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{5-methyl-2-oxo-4-[3-(piperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 4-{5-methyl-2-oxo-4-[3-(1-piperidinyl)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.289335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0368233
• LogD (pH = 7.4): -0.58132917
• Log P: 1.2734387
• 摩尔折射率: 100.1789 cm^3
• 极化性: 38.573616 Å^3
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.97
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 4