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

• ChemBase编号: 582201
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: n1c(cc(o1)CN1C[C@H]([C@](CC1)(O)C)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C14H24N2O2/c1-10(2)13-7-12(18-15-13)9-16-6-5-14(4,17)11(3)8-16/h7,10-11,17H,5-6,8-9H2,1-4H3/t11-,14+/m1/s1
• InChIKey: WMXBKKAJCICILS-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(3-isopropylisoxazol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7833456
• LogD (pH = 7.4): 0.9768341
• Log P: 1.6520412
• 摩尔折射率: 72.492 cm^3
• 极化性: 27.902275 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.01
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3