(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 538408
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C16H18N2O4/c1-16(21)6-7-18(9-14(16)19)15(20)12-4-2-11(3-5-12)13-8-17-10-22-13/h2-5,8,10,14,19,21H,6-7,9H2,1H3/t14-,16-/m0/s1
• InChIKey: NSOKKLLGNZUNKB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31130788
• LogD (pH = 7.4): -0.31130275
• Log P: -0.3113023
• 摩尔折射率: 80.1125 cm^3
• 极化性: 31.665974 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.18
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2