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

• ChemBase编号: 429000
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccnc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-23(14-17-11-21-8-9-22-17)20(26)16-6-7-19(25)24(13-16)12-15-4-3-5-18(10-15)27-2/h3-5,8-11,16H,6-7,12-14H2,1-2H3
• InChIKey: JRVNEPNWIXEKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0450959
• LogD (pH = 7.4): 0.04509889
• Log P: 0.045098927
• 摩尔折射率: 100.3095 cm^3
• 极化性: 38.918304 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -0.86
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5