2-methyl-1-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 390164
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-14-8-6-7-11-24(14)17-12-23(13-17)20(25)18-15(2)21-19(22-18)16-9-4-3-5-10-16/h3-5,9-10,14,17H,6-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: QJVMXWJJXAIABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.567977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70127237
• LogD (pH = 7.4): 2.4239793
• Log P: 2.9367778
• 摩尔折射率: 110.045 cm^3
• 极化性: 38.661 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3