3-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine

• ChemBase编号: 605300
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-3-25-13-11-22-20(25)17-10-7-12-26(14-17)21(27)18-15(2)23-19(24-18)16-8-5-4-6-9-16/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3,(H,23,24)
• InChIKey: QZZSPJHFUXSZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0986288
• LogD (pH = 7.4): 2.7442522
• Log P: 2.7736385
• 摩尔折射率: 116.4469 cm^3
• 极化性: 40.500435 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4