N-methyl-3-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 363719
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(C(=O)N(CCc2ncccc2)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CN(C(=O)c1nccnc1C(=O)N1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23(14-8-15-7-3-4-9-20-15)18(25)16-17(22-11-10-21-16)19(26)24-12-5-2-6-13-24/h3-4,7,9-11H,2,5-6,8,12-14H2,1H3
• InChIKey: WHFGDBHNHGTNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-3-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-methyl-3-(piperidin-1-ylcarbonyl)-N-(2-pyridin-2-ylethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53726506
• LogD (pH = 7.4): 0.5806535
• Log P: 0.5812379
• 摩尔折射率: 97.5187 cm^3
• 极化性: 36.94022 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -1.09
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5