2-[4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]pyrazine

• ChemBase编号: 590474
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(c2nccnc2)CCN(Cc2ccc(cc2)OCCn2cncc2)CC1
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-3-19(27-14-13-25-8-7-22-17-25)4-2-18(1)16-24-9-11-26(12-10-24)20-15-21-5-6-23-20/h1-8,15,17H,9-14,16H2
• InChIKey: FFWPQEDDXODOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]pyrazine
• 别名: 2-(4-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}piperazin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6713001
• LogD (pH = 7.4): 1.2825627
• Log P: 1.5612507
• 摩尔折射率: 105.5527 cm^3
• 极化性: 39.958298 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.96
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7