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

• ChemBase编号: 711779
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(oc(nn1)C1CC1)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C15H24N4O2/c20-13-4-2-1-3-12(13)18-7-9-19(10-8-18)15-17-16-14(21-15)11-5-6-11/h11-13,20H,1-10H2/t12-,13-/m0/s1
• InChIKey: FDGHOBBPFUCBPO-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.970989
• LogD (pH = 7.4): 0.7375619
• Log P: 1.2213268
• 摩尔折射率: 81.1512 cm^3
• 极化性: 30.432318 Å^3
• 极化表面积: 65.63 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: -0.2
• LOG S: -1.51
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3