(3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 632260
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: n1c(noc1COC)CN1CC(CO)(CCC1)CC
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C13H23N3O3/c1-3-13(10-17)5-4-6-16(9-13)7-11-14-12(8-18-2)19-15-11/h17H,3-10H2,1-2H3
• InChIKey: FWEOPADUNJVNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.071732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2351016
• LogD (pH = 7.4): 0.92241776
• Log P: 0.9444006
• 摩尔折射率: 73.009 cm^3
• 极化性: 27.842865 Å^3
• 极化表面积: 71.62 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: 1
• Log P: 0.72
• LOG S: -0.77
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6