(3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 722717
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(nnc(o1)CCC)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-3-9-12-13-10(18-9)11(17)14-5-4-7(15)8(16)6-14/h7-8,15-16H,2-6H2,1H3/t7-,8-/m0/s1
• InChIKey: HQFZWJIJMGHKTM-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.473843
• LogD (pH = 7.4): -1.4738432
• Log P: -1.473843
• 摩尔折射率: 63.8226 cm^3
• 极化性: 23.638151 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.38
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3