N,N-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 607718
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(noc1C1CCN(C(=O)N(C)C)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C1COCC1)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)14(19)18-6-3-10(4-7-18)13-15-12(16-21-13)11-5-8-20-9-11/h10-11H,3-9H2,1-2H3
• InChIKey: VIICMYMAJNZXIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4815361
• LogD (pH = 7.4): 0.48153624
• Log P: 0.48153624
• 摩尔折射率: 78.2025 cm^3
• 极化性: 29.1314 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2