(3S,4R)-3-ethyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 472207
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1ncnn1CC
• InChI: InChI=1S/C13H24N4O/c1-4-11-8-16(7-6-13(11,3)18)9-12-14-10-15-17(12)5-2/h10-11,18H,4-9H2,1-3H3/t11-,13+/m0/s1
• InChIKey: OVAIDFQNOWVXOL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0594548
• LogD (pH = 7.4): 0.40935618
• Log P: 0.6084859
• 摩尔折射率: 84.1337 cm^3
• 极化性: 27.84805 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.79
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4