3-({2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 758661
• 分子式: C21H22N8
• 平均质量: 386.45298
• 单一同位素质量: 386.19674274
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H22N8/c1-2-8-19(9-3-1)29-21(24-25-26-29)28-12-5-7-18(16-28)20-23-11-13-27(20)15-17-6-4-10-22-14-17/h1-4,6,8-11,13-14,18H,5,7,12,15-16H2
• InChIKey: WGGUUGURQAKPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 摩尔折射率: 113.2849 cm^3
• 极化性: 42.054752 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8780781
• LogD (pH = 7.4): 2.8569357
• Log P: 2.9636452

Provided by Chembridge

• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.94