(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-ol

• ChemBase编号: 484286
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)onc1c1ccccc1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-14-6-9-21(10-7-14)15-8-11-22(12-16(15)24)18-19-17(20-25-18)13-4-2-1-3-5-13/h1-5,14-16,23-24H,6-12H2/t15-,16-/m1/s1
• InChIKey: KAOQJPJKDGSPAZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.159974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0546906
• LogD (pH = 7.4): 0.7363103
• Log P: 1.7104222
• 摩尔折射率: 106.2596 cm^3
• 极化性: 36.58349 Å^3
• 极化表面积: 85.86 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: 0.29
• LOG S: -0.95
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 3