N,N-dimethyl-2-[6-(piperidine-1-carbonyl)pyrazin-2-yl]aniline

• ChemBase编号: 482434
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(c2c(N(C)C)cccc2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)c1ccccc1N(C)C)N1CCCCC1
• InChI: InChI=1S/C18H22N4O/c1-21(2)17-9-5-4-8-14(17)15-12-19-13-16(20-15)18(23)22-10-6-3-7-11-22/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
• InChIKey: SHGUGIGOTIMILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[6-(piperidine-1-carbonyl)pyrazin-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[6-(piperidine-1-carbonyl)pyrazin-2-yl]aniline
• 别名: N,N-dimethyl-2-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2035468
• LogD (pH = 7.4): 2.2131062
• Log P: 2.2132294
• 摩尔折射率: 91.5788 cm^3
• 极化性: 35.639446 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3