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

• ChemBase编号: 850001
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1ccc(cc1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-4-6-17(7-5-15)19-12-18(25-21-19)14-22-10-8-20(23,9-11-24-3)16(2)13-22/h4-7,12,16,23H,8-11,13-14H2,1-3H3/t16-,20-/m1/s1
• InChIKey: OBPWUWGKODZSME-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25877392
• LogD (pH = 7.4): 1.511546
• Log P: 2.4798224
• 摩尔折射率: 99.6648 cm^3
• 极化性: 39.55299 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.84
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6