1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 507323
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(noc1CCC(=O)N1CC(O)(CO)CCC1)c1cnccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N4O4/c21-11-16(23)6-2-8-20(10-16)14(22)5-4-13-18-15(19-24-13)12-3-1-7-17-9-12/h1,3,7,9,21,23H,2,4-6,8,10-11H2
• InChIKey: GJVNLUDQXWAXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-(hydroxymethyl)-1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55102664
• LogD (pH = 7.4): -0.54531395
• Log P: -0.5452402
• 摩尔折射率: 96.5633 cm^3
• 极化性: 33.18573 Å^3
• 极化表面积: 112.58 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: 2
• Log P: -0.19
• LOG S: -2.77
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 5