3-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 833220
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(no1)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C(=O)N
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C20H27N5O3/c1-24(13-16-5-3-2-4-6-16)18(26)8-7-15-9-11-25(12-10-15)14-17-22-20(19(21)27)28-23-17/h2-6,15H,7-14H2,1H3,(H2,21,27)
• InChIKey: XAYQOIXZWMFHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(4-{3-[benzyl(methyl)amino]-3-oxopropyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8906734
• LogD (pH = 7.4): 1.429043
• Log P: 1.442912
• 摩尔折射率: 107.0693 cm^3
• 极化性: 40.170986 Å^3
• 极化表面积: 105.56 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: 0.89
• LOG S: -2.77
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8