(2S,3R)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-3-hydroxybutanamide

• ChemBase编号: 644707
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C21H28N4O4/c1-14(26)19(20(22)27)23-21(28)18-12-17(29-24-18)13-25-9-7-16(8-10-25)11-15-5-3-2-4-6-15/h2-6,12,14,16,19,26H,7-11,13H2,1H3,(H2,22,27)(H,23,28)/t14-,19+/m1/s1
• InChIKey: WSRBTBUEGBUTAI-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(4-benzylpiperidin-1-yl)methyl]isoxazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.260499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0822827
• LogD (pH = 7.4): 0.5848583
• Log P: 0.9845837
• 摩尔折射率: 109.2731 cm^3
• 极化性: 41.590862 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.91
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 8