N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide

• ChemBase编号: 625688
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(onc1CC(C)C)C1CN(C(=O)CC(=O)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)11-18-23-21(28-24-18)16-5-4-10-25(13-16)20(27)12-19(26)22-17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,22,26)
• InChIKey: ZXBLZNVJDMANTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide
• IUPAC传统名: N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide
• 别名: 3-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.164558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5964036
• LogD (pH = 7.4): 3.596403
• Log P: 3.5964036
• 摩尔折射率: 109.0218 cm^3
• 极化性: 40.513836 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6