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

• ChemBase编号: 397092
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(nc(on1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-13-19-17(20-25-13)21-9-5-15(6-10-21)22-8-3-4-14(12-22)16(23)18-7-11-24-2/h14-15H,3-12H2,1-2H3,(H,18,23)
• InChIKey: GBTCVPFGVRFYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1578267
• LogD (pH = 7.4): -1.7683841
• Log P: 0.18674836
• 摩尔折射率: 96.9308 cm^3
• 极化性: 36.146782 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.51
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6