3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 588786
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(onc1CCOC)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C13H22N4O3/c1-16(2)13(18)17-7-4-5-10(9-17)12-14-11(15-20-12)6-8-19-3/h10H,4-9H2,1-3H3
• InChIKey: WHIQLOIMBNYJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5587338
• LogD (pH = 7.4): 0.55873394
• Log P: 0.55873394
• 摩尔折射率: 75.2056 cm^3
• 极化性: 28.015364 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4