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

• ChemBase编号: 651947
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nonc2C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-18(23-27-22-15)13-19(26)24-10-7-17(8-11-24)20-21-9-12-25(20)14-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
• InChIKey: DGLAXOPUGLXFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91863495
• LogD (pH = 7.4): 1.5517781
• Log P: 1.5799154
• 摩尔折射率: 102.2723 cm^3
• 极化性: 38.352722 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5