1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 514430
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(nnc(o1)COC)C(=O)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O4/c1-22-10-12-16-17-13(23-12)14(20)19-8-4-15(21,5-9-19)11-18-6-2-3-7-18/h21H,2-11H2,1H3
• InChIKey: XSOUZPHCLNOXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.3285475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.185854
• LogD (pH = 7.4): -4.0840926
• Log P: -1.7545637
• 摩尔折射率: 85.4007 cm^3
• 极化性: 31.879719 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.41
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5