2-(4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 775343
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2nccnc2)CCN(Cc2cc(OCc3ncccc3)ccc2)CC1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C21H23N5O/c1-2-7-23-19(5-1)17-27-20-6-3-4-18(14-20)16-25-10-12-26(13-11-25)21-15-22-8-9-24-21/h1-9,14-15H,10-13,16-17H2
• InChIKey: ADHMXXZGHDEBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-{4-[3-(pyridin-2-ylmethoxy)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): 0.55111825
• LogD (pH = 7.4): 2.0373106
• Log P: 2.2425964
• 摩尔折射率: 105.5457 cm^3
• 极化性: 40.483856 Å^3
• 极化表面积: 54.38 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: 1.89
• LOG S: -1.14
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6