3-{4-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-5-yl}pyridine

• ChemBase编号: 621648
• 分子式: C25H25N5
• 平均质量: 395.4995
• 单一同位素质量: 395.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)c1n(cnc1c1ccccc1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H25N5/c1-2-8-21(9-3-1)24-25(22-10-5-13-27-16-22)30(19-28-24)23-11-6-14-29(18-23)17-20-7-4-12-26-15-20/h1-5,7-10,12-13,15-16,19,23H,6,11,14,17-18H2
• InChIKey: DISZDWNYTBSKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37068564
• LogD (pH = 7.4): 2.2135565
• Log P: 3.4520915
• 摩尔折射率: 119.2165 cm^3
• 极化性: 48.748802 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5