3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 346613
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(Cn3c(ncc3)C)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-19(20(23-27-15)18-8-4-3-5-9-18)21(26)25-11-6-7-17(14-25)13-24-12-10-22-16(24)2/h3-5,8-10,12,17H,6-7,11,13-14H2,1-2H3
• InChIKey: AMCYVTNCKUCTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3961128
• LogD (pH = 7.4): 2.1645646
• Log P: 2.4087315
• 摩尔折射率: 104.8181 cm^3
• 极化性: 40.358135 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4