3-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 466577
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(noc1c1ccccc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-11-15(20)7-4-8-18(10-15)9-13-16-14(21-17-13)12-5-2-1-3-6-12/h1-3,5-6,19-20H,4,7-11H2
• InChIKey: AOZYJCMHFKSFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19673166
• LogD (pH = 7.4): 1.0672318
• Log P: 1.1043932
• 摩尔折射率: 89.5145 cm^3
• 极化性: 30.651348 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.4
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4