2-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 458547
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCC(CC1)Oc1ncccn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-17(24-18(23-14)15-6-3-2-4-7-15)19(26)25-12-8-16(9-13-25)27-20-21-10-5-11-22-20/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: PEPDWIITMCBMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1642349
• LogD (pH = 7.4): 2.1701026
• Log P: 2.170437
• 摩尔折射率: 112.3584 cm^3
• 极化性: 38.983208 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4