1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 595014
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(CC(=O)N2CC(c3n(ccn3)C)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-18(23-21(27-15)16-7-4-3-5-8-16)13-19(26)25-11-6-9-17(14-25)20-22-10-12-24(20)2/h3-5,7-8,10,12,17H,6,9,11,13-14H2,1-2H3
• InChIKey: GHTCGZPHMDEQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.774967
• LogD (pH = 7.4): 2.4265726
• Log P: 2.4573574
• 摩尔折射率: 113.5043 cm^3
• 极化性: 39.88334 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: 2.23
• LOG S: -3.76
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4