(3S,4R)-3-ethyl-4-methyl-1-(pyrazine-2-carbonyl)piperidin-4-ol

• ChemBase编号: 488913
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnccn1
• InChI: InChI=1S/C13H19N3O2/c1-3-10-9-16(7-4-13(10,2)18)12(17)11-8-14-5-6-15-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3/t10-,13+/m0/s1
• InChIKey: DVPZMKICBSNEQJ-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(pyrazine-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(pyrazine-2-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(pyrazin-2-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25572804
• LogD (pH = 7.4): -0.25572783
• Log P: -0.2557278
• 摩尔折射率: 67.6239 cm^3
• 极化性: 26.023071 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.32
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2