1-{1-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 777750
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(nc(on1)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C(=O)N)NC1CC1
• InChI: InChI=1S/C18H28N6O3/c19-16(25)17-21-15(27-22-17)11-23-8-5-14(6-9-23)24-7-1-2-12(10-24)18(26)20-13-3-4-13/h12-14H,1-11H2,(H2,19,25)(H,20,26)
• InChIKey: YDRQXMKXZCIMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-{[3-(aminocarbonyl)-1,2,4-oxadiazol-5-yl]methyl}-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.185223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.132303
• LogD (pH = 7.4): -2.9331324
• Log P: -0.5143769
• 摩尔折射率: 100.8922 cm^3
• 极化性: 38.064808 Å^3
• 极化表面积: 117.59 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: 7
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.7
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 6