1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 770017
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccnc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-5-2-16(3-6-19)9-13-25-15-17(4-7-20(25)26)21(27)24-10-8-18-14-22-11-12-23-18/h2-3,5-6,11-12,14,17H,4,7-10,13,15H2,1H3,(H,24,27)
• InChIKey: FBNRDZGLFNDJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-pyrazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.166302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3470923
• LogD (pH = 7.4): 0.34709674
• Log P: 0.3470968
• 摩尔折射率: 104.8672 cm^3
• 极化性: 40.7594 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.94
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7