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

• ChemBase编号: 599069
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(c2ccncc2)CCN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: n1ccc(cc1)N1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-2-4-21(27-16-15-25-10-9-23-18-25)19(3-1)17-24-11-13-26(14-12-24)20-5-7-22-8-6-20/h1-10,18H,11-17H2
• InChIKey: UTLCAPSKEVAIRP-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-4-yl)piperazine
• IUPAC传统名: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0639971
• LogD (pH = 7.4): 1.0555774
• Log P: 2.1844656
• 摩尔折射率: 107.3961 cm^3
• 极化性: 40.851734 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: 1.8
• LOG S: -2.38
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7