4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine

• ChemBase编号: 821718
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6O/c1-14-19(23-20(22-14)16-5-3-2-4-6-16)21(28)26-11-9-17(10-12-26)27-13-18(24-25-27)15-7-8-15/h2-6,13,15,17H,7-12H2,1H3,(H,22,23)
• InChIKey: SPQHDDBWNTXZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.573081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5247874
• LogD (pH = 7.4): 2.530649
• Log P: 2.5309832
• 摩尔折射率: 128.536 cm^3
• 极化性: 40.735817 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: 1.29
• LOG S: -3.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4