N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 859731
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)onc1c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-15-11-24(18-22-16(23-27-18)12-4-2-1-3-5-12)9-6-13(15)21-17(26)14-10-19-7-8-20-14/h1-5,7-8,10,13,15,25H,6,9,11H2,(H,21,26)/t13-,15-/m1/s1
• InChIKey: HEEGLSUVVKOEOO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0957685
• LogD (pH = 7.4): 1.0957696
• Log P: 1.09577
• 摩尔折射率: 107.8945 cm^3
• 极化性: 36.64736 Å^3
• 极化表面积: 117.27 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: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.26
• 极化表面积: 117.27 Å^2
• 可自由旋转的化学键: 4