6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 504827
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(N2C[C@@H]([C@@](CC2)(O)C)CC)cnc1)C(=O)N(C)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-11-10-19(7-6-15(11,2)21)13-9-16-8-12(17-13)14(20)18(3)4/h8-9,11,21H,5-7,10H2,1-4H3/t11-,15+/m0/s1
• InChIKey: XVQPJGRFXVCIAJ-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.708241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44677278
• LogD (pH = 7.4): 0.44677356
• Log P: 0.4467736
• 摩尔折射率: 82.366 cm^3
• 极化性: 30.846132 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3