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

• ChemBase编号: 439124
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](CC1)O)O)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C21H24N2O4/c1-13-17(11-23-10-9-18(24)19(25)12-23)22-21(27-13)16-7-8-20(26-2)15-6-4-3-5-14(15)16/h3-8,18-19,24-25H,9-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: FBHGQTYWUCKXIF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(4-methoxy-1-naphthyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08372388
• LogD (pH = 7.4): 1.4079992
• Log P: 1.6219078
• 摩尔折射率: 112.774 cm^3
• 极化性: 41.45988 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.9
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4