(1S)-1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethan-1-ol

• ChemBase编号: 628665
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1CC1CCN(CC1)C)[C@H](Cc1ccccc1)O
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C17H23N3O2/c1-20-9-7-14(8-10-20)12-16-18-17(22-19-16)15(21)11-13-5-3-2-4-6-13/h2-6,14-15,21H,7-12H2,1H3/t15-/m0/s1
• InChIKey: OKTUKVZOFYAAHZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethan-1-ol
• IUPAC传统名: (1S)-1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethanol
• 别名: (1S)-1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.531388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66519314
• LogD (pH = 7.4): 1.0451103
• Log P: 2.5017369
• 摩尔折射率: 86.8557 cm^3
• 极化性: 32.862396 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.11
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5