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

• ChemBase编号: 731585
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)onc1c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16-12-24(19-22-17(23-27-19)13-6-2-1-3-7-13)11-9-14(16)21-18(26)15-8-4-5-10-20-15/h1-8,10,14,16,25H,9,11-12H2,(H,21,26)/t14-,16-/m1/s1
• InChIKey: XHJBOAUAFJCZKY-GDBMZVCRSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3295186
• LogD (pH = 7.4): 2.3295367
• Log P: 2.3295372
• 摩尔折射率: 110.0514 cm^3
• 极化性: 37.509502 Å^3
• 极化表面积: 104.38 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: 0.47
• LOG S: -2.27
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 4