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

• ChemBase编号: 653330
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(CC(=O)N2CC(Cn3cncc3)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-19(23-21(27-16)18-7-3-2-4-8-18)12-20(26)25-10-5-6-17(14-25)13-24-11-9-22-15-24/h2-4,7-9,11,15,17H,5-6,10,12-14H2,1H3
• InChIKey: GZJUCOXAWJFKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 3-(1H-imidazol-1-ylmethyl)-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): 1.6881273
• LogD (pH = 7.4): 2.1523447
• Log P: 2.220723
• 摩尔折射率: 113.6616 cm^3
• 极化性: 39.964684 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5