3-({2-[1-(propan-2-yl)piperidin-4-yl]acetamido}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 750255
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nc(no1)CNC(=O)CC1CCN(CC1)C(C)C)C(=O)N
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C14H23N5O3/c1-9(2)19-5-3-10(4-6-19)7-12(20)16-8-11-17-14(13(15)21)22-18-11/h9-10H,3-8H2,1-2H3,(H2,15,21)(H,16,20)
• InChIKey: MVELNVHBEUUKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(propan-2-yl)piperidin-4-yl]acetamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(1-isopropylpiperidin-4-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[(1-isopropyl-4-piperidinyl)acetyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6032367
• LogD (pH = 7.4): -2.1055872
• Log P: -0.28210524
• 摩尔折射率: 82.1264 cm^3
• 极化性: 30.646748 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: -0.51
• LOG S: -2.33
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6