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

• ChemBase编号: 782115
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(noc1c1ccccc1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-10-12-6-7-18(8-13(12)20)9-14-16-15(21-17-14)11-4-2-1-3-5-11/h1-5,12-13,19-20H,6-10H2/t12-,13+/m1/s1
• InChIKey: GINUAIBRHCTRIC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22889113
• LogD (pH = 7.4): 0.98401105
• Log P: 1.0108217
• 摩尔折射率: 89.6341 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: 1.11
• LOG S: -1.25
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4