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

• ChemBase编号: 557319
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(cc(o1)CN1C[C@H]([C@H](CC1)CO)O)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)16-8-15(22-18-16)9-19-7-6-14(11-20)17(21)10-19/h2-5,8,14,17,20-21H,6-7,9-11H2,1H3/t14-,17-/m1/s1
• InChIKey: FYJZTRJVTVYKND-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79495996
• LogD (pH = 7.4): 0.93792206
• Log P: 1.4909997
• 摩尔折射率: 85.5306 cm^3
• 极化性: 33.94891 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -0.8
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4