(2-{2-[1-(3-methoxypyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 497306
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(C2CN(c3c(nccn3)OC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H26N6O/c1-21(2)11-12-22-10-8-19-15(22)14-5-4-9-23(13-14)16-17(24-3)20-7-6-18-16/h6-8,10,14H,4-5,9,11-13H2,1-3H3
• InChIKey: BFPRDMNFKCTPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3-methoxypyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3-methoxypyrazin-2-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3-methoxy-2-pyrazinyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3993423
• LogD (pH = 7.4): -0.23954774
• Log P: 1.3497136
• 摩尔折射率: 95.2165 cm^3
• 极化性: 35.826138 Å^3
• 极化表面积: 59.31 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: 1.73
• LOG S: -2.08
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6