N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 826960
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(CC(=O)N2C[C@H]([C@H](CNC(=O)c3occc3)CC2)O)nonc1C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H20N4O5/c1-10-12(19-25-18-10)7-15(22)20-5-4-11(13(21)9-20)8-17-16(23)14-3-2-6-24-14/h2-3,6,11,13,21H,4-5,7-9H2,1H3,(H,17,23)/t11-,13+/m0/s1
• InChIKey: MQTLLRMQQXDBKE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.904094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2708312
• LogD (pH = 7.4): -1.2708313
• Log P: -1.2708312
• 摩尔折射率: 87.539 cm^3
• 极化性: 32.54339 Å^3
• 极化表面积: 121.7 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: 7
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 5