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

• ChemBase编号: 539812
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(nnc(o1)CN1CC([C@](CC1)(O)C)(C)C)C1CC1
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H23N3O2/c1-13(2)9-17(7-6-14(13,3)18)8-11-15-16-12(19-11)10-4-5-10/h10,18H,4-9H2,1-3H3/t14-/m0/s1
• InChIKey: JFTODZSPFDJNQO-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94544053
• LogD (pH = 7.4): 0.32945117
• Log P: 0.4424211
• 摩尔折射率: 73.815 cm^3
• 极化性: 28.161932 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 0.72
• LOG S: -0.74
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3