6-oxo-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 498792
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1C(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24N4O3/c23-16-12-19-11-15(21-16)17(24)20-10-13-4-6-14(7-5-13)18(25)22-8-2-1-3-9-22/h4-7,15,19H,1-3,8-12H2,(H,20,24)(H,21,23)
• InChIKey: VGQOGMRMSGVWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: 6-oxo-N-[4-(piperidin-1-ylcarbonyl)benzyl]piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.687834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3876739
• LogD (pH = 7.4): -0.52678275
• Log P: -0.49018192
• 摩尔折射率: 93.7031 cm^3
• 极化性: 35.927277 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -1.09
• LOG S: -2.09
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4