(3S,4R)-1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 425251
• 分子式: C17H20Cl2N2O3
• 平均质量: 371.2583
• 单一同位素质量: 370.08509787
• SMILES: c1(c(c(on1)C)CN1C[C@H]([C@H](CC1)CO)O)c1c(Cl)cccc1Cl
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H20Cl2N2O3/c1-10-12(7-21-6-5-11(9-22)15(23)8-21)17(20-24-10)16-13(18)3-2-4-14(16)19/h2-4,11,15,22-23H,5-9H2,1H3/t11-,15-/m1/s1
• InChIKey: NDOKDRNRMFVLKE-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78574544
• LogD (pH = 7.4): 2.2616599
• Log P: 2.4652278
• 摩尔折射率: 95.3712 cm^3
• 极化性: 37.745495 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: 1.44
• LOG S: -2.13
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4