(3S,4S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 778220
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-10-13(8-19-6-5-14(20)15(21)9-19)18-16(22-10)11-3-2-4-12(17)7-11/h2-4,7,14-15,20-21H,5-6,8-9H2,1H3/t14-,15-/m0/s1
• InChIKey: MCIYXYZCZCJLOH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16958618
• LogD (pH = 7.4): 1.2317383
• Log P: 1.394147
• 摩尔折射率: 94.6654 cm^3
• 极化性: 33.31784 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.06
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3