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

• ChemBase编号: 360503
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(c2ncccc2C)CCN(Cc2ccc(cc2)OCCn2cncc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C22H27N5O/c1-19-3-2-8-24-22(19)27-13-11-25(12-14-27)17-20-4-6-21(7-5-20)28-16-15-26-10-9-23-18-26/h2-10,18H,11-17H2,1H3
• InChIKey: HPTJFXMNDNMNGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49988267
• LogD (pH = 7.4): 2.9088366
• Log P: 3.2923446
• 摩尔折射率: 112.7508 cm^3
• 极化性: 42.621887 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: 2.33
• LOG S: -2.93
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7