N-[(3R,4R)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 777228
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(nc(on1)CC)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CCc1onc(n1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C14H18N6O3/c1-2-12-18-14(19-23-12)20-6-3-9(11(21)8-20)17-13(22)10-7-15-4-5-16-10/h4-5,7,9,11,21H,2-3,6,8H2,1H3,(H,17,22)/t9-,11-/m1/s1
• InChIKey: WHNHBORHNMTTFU-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5938899
• LogD (pH = 7.4): -0.5938887
• Log P: -0.59388834
• 摩尔折射率: 82.0237 cm^3
• 极化性: 30.078829 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: -1.57
• LOG S: -1.49
• 极化表面积: 117.27 Å^2
• 可自由旋转的化学键: 4