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

• ChemBase编号: 327565
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1nc(oc1CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C15H22N4O3/c1-10-17-18-13(22-10)9-16-14(20)11-5-7-19(8-6-11)15(21)12-3-2-4-12/h11-12H,2-9H2,1H3,(H,16,20)
• InChIKey: VZUXVJXXULCQAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9665837
• LogD (pH = 7.4): -0.9665855
• Log P: -0.9665832
• 摩尔折射率: 80.6662 cm^3
• 极化性: 30.351397 Å^3
• 极化表面积: 88.33 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: 1
• Log P: -0.42
• LOG S: -2.39
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4