1-(2-methoxyacetyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 631617
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: n1c(noc1C)CCN(C(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H24N4O4/c1-11-16-13(17-23-11)6-8-18(2)15(21)12-5-4-7-19(9-12)14(20)10-22-3/h12H,4-10H2,1-3H3
• InChIKey: LGKDAGIFTIMYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43850768
• LogD (pH = 7.4): -0.43850747
• Log P: -0.43850747
• 摩尔折射率: 84.4357 cm^3
• 极化性: 31.803238 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.03
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6