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

• ChemBase编号: 693060
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1cn(cc1)CCOc1ccc(CN2CCC(N3CCCC3)CC2)cc1
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C21H30N4O/c1-2-11-25(10-1)20-7-12-23(13-8-20)17-19-3-5-21(6-4-19)26-16-15-24-14-9-22-18-24/h3-6,9,14,18,20H,1-2,7-8,10-13,15-17H2
• InChIKey: JSZUPKXAMHMKBU-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-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1915855
• LogD (pH = 7.4): -1.0050215
• Log P: 2.0965018
• 摩尔折射率: 105.9965 cm^3
• 极化性: 41.033783 Å^3
• 极化表面积: 33.53 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: 2.27
• LOG S: -2.71
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7