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

• ChemBase编号: 656107
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nccnc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-5-3-2-4-15(18)13-24-14-16(6-7-19(24)25)20(26)23-9-8-17-12-21-10-11-22-17/h2-5,10-12,16H,6-9,13-14H2,1H3,(H,23,26)
• InChIKey: XSPBTUNUNWQUSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.058431122
• LogD (pH = 7.4): 0.058435537
• Log P: 0.0584356
• 摩尔折射率: 100.1122 cm^3
• 极化性: 38.91992 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.97
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6