2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 597380
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(CC(=O)N2CCC(CC2)OCc2cnccc2)nonc1C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C16H20N4O3/c1-12-15(19-23-18-12)9-16(21)20-7-4-14(5-8-20)22-11-13-3-2-6-17-10-13/h2-3,6,10,14H,4-5,7-9,11H2,1H3
• InChIKey: UHXYREUQKRGFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23469293
• LogD (pH = 7.4): -0.17536919
• Log P: -0.17454381
• 摩尔折射率: 84.5025 cm^3
• 极化性: 31.85649 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.65
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5