1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 318525
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(c2cnccc2)CCN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-2-6-21(27-15-14-25-9-8-23-18-25)19(4-1)17-24-10-12-26(13-11-24)20-5-3-7-22-16-20/h1-9,16,18H,10-15,17H2
• InChIKey: KUBQMSYINMSYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27048895
• LogD (pH = 7.4): 1.8680962
• Log P: 2.1844656
• 摩尔折射率: 107.3961 cm^3
• 极化性: 40.856228 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.32
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7