1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 593314
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)NC(=O)CNC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CNCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c18-12-17(13-4-2-1-3-5-13)6-8-21(9-7-17)16(23)14-10-19-11-15(22)20-14/h1-5,14,19H,6-11H2,(H,20,22)
• InChIKey: AHWREWNOPXRONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(6-oxopiperazin-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.269616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.215653
• LogD (pH = 7.4): -0.35549793
• Log P: -0.31845975
• 摩尔折射率: 84.9306 cm^3
• 极化性: 32.92343 Å^3
• 极化表面积: 85.23 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: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.34
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 2