4-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamido}benzamide

• ChemBase编号: 838157
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(no1)C)C1N(CCC(=O)Nc2ccc(C(=O)N)cc2)CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-20-18(26-22-12)15-4-2-3-10-23(15)11-9-16(24)21-14-7-5-13(6-8-14)17(19)25/h5-8,15H,2-4,9-11H2,1H3,(H2,19,25)(H,21,24)
• InChIKey: FKTXCMUPTAVUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamido}benzamide
• 别名: 4-({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.512794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42813146
• LogD (pH = 7.4): 1.1100665
• Log P: 1.3568166
• 摩尔折射率: 99.1952 cm^3
• 极化性: 36.40175 Å^3
• 极化表面积: 114.35 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: 2
• Log P: 0.86
• LOG S: -2.54
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6