N-(2-methoxyethyl)-1-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 645860
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: n1c(noc1C(C)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H33N5O3/c1-14(2)18-21-19(22-27-18)23-10-6-16(7-11-23)24-9-4-5-15(13-24)17(25)20-8-12-26-3/h14-16H,4-13H2,1-3H3,(H,20,25)
• InChIKey: PPDUXAFQLDHOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.427783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9139348
• LogD (pH = 7.4): -0.52369153
• Log P: 1.4302704
• 摩尔折射率: 106.1322 cm^3
• 极化性: 39.811382 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.46
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7