4-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine

• ChemBase编号: 419126
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-13-16(23-18(22-13)14-5-3-2-4-6-14)19(25)24-11-7-15(8-12-24)17-20-9-10-21-17/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PTAXUGZZIPMTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2627993
• LogD (pH = 7.4): 1.991666
• Log P: 2.037247
• 摩尔折射率: 106.9556 cm^3
• 极化性: 36.897587 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3