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

• ChemBase编号: 601145
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(nc(no1)CN1CC(CO)(CCC1)CC)C(=O)N
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C12H20N4O3/c1-2-12(8-17)4-3-5-16(7-12)6-9-14-11(10(13)18)19-15-9/h17H,2-8H2,1H3,(H2,13,18)
• InChIKey: XJXNMDQLLLSCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27122894
• LogD (pH = 7.4): 0.12949564
• Log P: 0.13802828
• 摩尔折射率: 70.6705 cm^3
• 极化性: 26.373144 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.45
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5