3-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 819493
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)Cc1cnccc1
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N4/c1-2-25-13-7-11-20(16-25)22-21(19-9-4-3-5-10-19)24-17-26(22)15-18-8-6-12-23-14-18/h3-6,8-10,12,14,17,20H,2,7,11,13,15-16H2,1H3
• InChIKey: KUSXIZGRJXDTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(1-ethylpiperidin-3-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• 别名: 3-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43090856
• LogD (pH = 7.4): 1.4495816
• Log P: 3.3468533
• 摩尔折射率: 106.4494 cm^3
• 极化性: 42.243683 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.11
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5