(4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 828685
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: n1c(cc(o1)CN1CC([C@](CC1)(O)C)(C)C)C1CCCCC1
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H30N2O2/c1-17(2)13-20(10-9-18(17,3)21)12-15-11-16(19-22-15)14-7-5-4-6-8-14/h11,14,21H,4-10,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: UANSJNKHCBCDDG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70478404
• LogD (pH = 7.4): 2.4429252
• Log P: 3.0143728
• 摩尔折射率: 88.8357 cm^3
• 极化性: 34.53711 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: 2.87
• LOG S: -2.88
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3