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

• ChemBase编号: 662868
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: c1(nc(on1)CCC)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCCOC
• InChI: InChI=1S/C19H33N5O3/c1-3-5-17-21-19(22-27-17)23-11-7-16(8-12-23)24-10-4-6-15(14-24)18(25)20-9-13-26-2/h15-16H,3-14H2,1-2H3,(H,20,25)
• InChIKey: OQQDTTRAKJXIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0124972
• LogD (pH = 7.4): -0.6225676
• Log P: 1.3318529
• 摩尔折射率: 106.1587 cm^3
• 极化性: 39.81159 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.31
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8