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

• ChemBase编号: 755484
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: n1c(noc1CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1noc(n1)CC
• InChI: InChI=1S/C19H33N5O3/c1-3-18-21-17(22-27-18)14-23-10-6-16(7-11-23)24-9-4-5-15(13-24)19(25)20-8-12-26-2/h15-16H,3-14H2,1-2H3,(H,20,25)
• InChIKey: SELCIRDAOPOUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.001047
• LogD (pH = 7.4): -1.9168237
• Log P: 0.6156854
• 摩尔折射率: 105.2365 cm^3
• 极化性: 40.191998 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8