1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 380472
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-16-22-20(24-23-16)17-6-9-25(10-7-17)14-18-4-2-3-5-19(18)27-13-12-26-11-8-21-15-26/h2-5,8,11,15,17H,6-7,9-10,12-14H2,1H3,(H,22,23,24)
• InChIKey: ISPLJPCBUBTBFY-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-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.645673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1811949
• LogD (pH = 7.4): 1.1845212
• Log P: 2.1560397
• 摩尔折射率: 106.7272 cm^3
• 极化性: 40.06258 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 1.04
• LOG S: -1.75
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7