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

• ChemBase编号: 713876
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(oc(n1)CN1C[C@H]([C@](CC1)(O)C)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C13H23N3O2/c1-9(2)12-15-14-11(18-12)8-16-6-5-13(4,17)10(3)7-16/h9-10,17H,5-8H2,1-4H3/t10-,13+/m1/s1
• InChIKey: GSTMKAZMSRPLAK-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1056929
• LogD (pH = 7.4): 0.26523525
• Log P: 0.41379544
• 摩尔折射率: 71.2743 cm^3
• 极化性: 27.046534 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: 1.08
• LOG S: -0.96
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3