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

• ChemBase编号: 363909
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(noc1c1ccccc1)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-11-15(20)6-8-18(9-7-15)10-13-16-14(21-17-13)12-4-2-1-3-5-12/h1-5,19-20H,6-11H2
• InChIKey: UOHQLXCQHVRGHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.009652048
• LogD (pH = 7.4): 0.67978305
• Log P: 0.701905
• 摩尔折射率: 89.7353 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: 0.75
• LOG S: -0.94
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4