1-(1H-imidazole-5-carbonyl)-4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 726223
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]cnc2)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C(c1[nH]cnc1)N1CCC(CC1)Cn1nnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N6O/c1-14-2-4-16(5-3-14)18-12-25(23-22-18)11-15-6-8-24(9-7-15)19(26)17-10-20-13-21-17/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,20,21)
• InChIKey: WQXRVLBSFYEGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-5-carbonyl)-4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(3H-imidazole-4-carbonyl)-4-{[4-(4-methylphenyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(1H-imidazol-5-ylcarbonyl)-4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.449508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7928151
• LogD (pH = 7.4): 1.9307977
• Log P: 1.9367338
• 摩尔折射率: 111.1669 cm^3
• 极化性: 38.462296 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4