6-oxo-1-(2-phenylethyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 645331
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccnc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCc1nccnc1
• InChI: InChI=1S/C20H24N4O2/c25-19-7-6-17(15-24(19)13-9-16-4-2-1-3-5-16)20(26)23-10-8-18-14-21-11-12-22-18/h1-5,11-12,14,17H,6-10,13,15H2,(H,23,26)
• InChIKey: KCIWXHDFWGNBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(2-phenylethyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-phenylethyl)-N-[2-(2-pyrazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.285736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5047636
• LogD (pH = 7.4): 0.504768
• Log P: 0.5047681
• 摩尔折射率: 98.404 cm^3
• 极化性: 38.232994 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -3.1
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7