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

• ChemBase编号: 610497
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(onc1C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C13H23N3O2/c1-3-5-13(10-17)6-4-7-16(9-13)8-12-14-11(2)15-18-12/h17H,3-10H2,1-2H3
• InChIKey: CLHHNCYFHYRWMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.035813943
• LogD (pH = 7.4): 1.4096756
• Log P: 1.5942096
• 摩尔折射率: 71.1566 cm^3
• 极化性: 27.046827 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.25
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5