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

• ChemBase编号: 501465
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nnc(o1)CN1C[C@H]([C@](CC1)(O)C)C)C1CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H21N3O2/c1-9-7-16(6-5-13(9,2)17)8-11-14-15-12(18-11)10-3-4-10/h9-10,17H,3-8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: BMXMSYZKATZEFW-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(5-cyclopropyl-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): -1.5666829
• LogD (pH = 7.4): -0.19766696
• Log P: -0.04993047
• 摩尔折射率: 69.4721 cm^3
• 极化性: 26.327295 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: 0.18
• LOG S: -0.18
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3