N-methyl-3-(piperidine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 738093
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)N(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H22N4O3S/c1-21(14-16-13-19-8-9-20-16)18(23)15-6-5-7-17(12-15)26(24,25)22-10-3-2-4-11-22/h5-9,12-13H,2-4,10-11,14H2,1H3
• InChIKey: YVCZLUFWVNPZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(piperidine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide
• 别名: N-methyl-3-(piperidin-1-ylsulfonyl)-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5455845
• LogD (pH = 7.4): 0.5455874
• Log P: 0.5455874
• 摩尔折射率: 98.7997 cm^3
• 极化性: 38.427673 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4