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

• ChemBase编号: 367210
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-15-18(23-19(22-15)17-7-3-2-4-8-17)20(26)25-10-5-6-16(13-25)12-24-11-9-21-14-24/h2-4,7-9,11,14,16H,5-6,10,12-13H2,1H3,(H,22,23)
• InChIKey: RWWLVVIGILDNJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6414152
• LogD (pH = 7.4): 2.1114836
• Log P: 2.180196
• 摩尔折射率: 111.8556 cm^3
• 极化性: 38.740055 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: 1.79
• LOG S: -3.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4