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

• ChemBase编号: 366850
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(occ1CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-19-13-25(10-8-18(19)24-20(27)16-7-4-9-22-11-16)12-17-14-28-21(23-17)15-5-2-1-3-6-15/h1-7,9,11,14,18-19,26H,8,10,12-13H2,(H,24,27)/t18-,19-/m1/s1
• InChIKey: LZNMDRNGXSSUCJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7358055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.353168
• LogD (pH = 7.4): 0.8480259
• Log P: 0.9390078
• 摩尔折射率: 114.3258 cm^3
• 极化性: 40.580067 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5