N-methyl-6-oxo-1-(2-phenylethyl)-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 464917
• 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)N(Cc2nccnc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-23(15-18-13-21-10-11-22-18)20(26)17-7-8-19(25)24(14-17)12-9-16-5-3-2-4-6-16/h2-6,10-11,13,17H,7-9,12,14-15H2,1H3
• InChIKey: SYYPQLVBQCCVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49142835
• LogD (pH = 7.4): 0.49143136
• Log P: 0.4914314
• 摩尔折射率: 98.6013 cm^3
• 极化性: 38.231567 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.66
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6