1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 786258
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: N1(C(=O)CCn2nccc2C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)CCn1nccc1C
• InChI: InChI=1S/C12H20N4O2/c1-9-2-5-14-16(9)7-4-12(18)15-6-3-10(13)11(17)8-15/h2,5,10-11,17H,3-4,6-8,13H2,1H3/t10-,11-/m1/s1
• InChIKey: GODIMNYBSXYGLV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (3R*,4R*)-4-amino-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.220052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.501836
• LogD (pH = 7.4): -3.4931724
• Log P: -1.5230441
• 摩尔折射率: 78.9896 cm^3
• 极化性: 26.285622 Å^3
• 极化表面积: 84.38 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: 2
• Log P: -1.03
• LOG S: -1.47
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3