1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 473220
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(no1)C)C1N(C(=O)CCc2nc(no2)c2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-20-19(27-22-13)15-9-5-6-12-24(15)17(25)11-10-16-21-18(23-26-16)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3
• InChIKey: DHKZEPJRLRJZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0311108
• LogD (pH = 7.4): 3.0311108
• Log P: 3.0311108
• 摩尔折射率: 110.1022 cm^3
• 极化性: 37.432884 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5