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

• ChemBase编号: 558224
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H20N4O5/c22-14-10-21(16(24)5-4-11-9-15(23)20-26-11)8-6-12(14)19-17(25)13-3-1-2-7-18-13/h1-3,7,9,12,14,22H,4-6,8,10H2,(H,19,25)(H,20,23)/t12-,14-/m1/s1
• InChIKey: IIVYOFICMSOSHD-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.969519
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6477093
• LogD (pH = 7.4): -1.8582102
• Log P: -0.5224144
• 摩尔折射率: 91.4144 cm^3
• 极化性: 34.43664 Å^3

Provided by Chembridge

• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.19