1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 463460
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: N1(C(=O)Cn2nc(cc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C15H25N3O3/c1-12-10-17(8-5-15(12,20)6-9-21-3)14(19)11-18-7-4-13(2)16-18/h4,7,12,20H,5-6,8-11H2,1-3H3/t12-,15-/m1/s1
• InChIKey: QDGACHKSLCUNEP-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6158807
• LogD (pH = 7.4): -0.61500627
• Log P: -0.61499506
• 摩尔折射率: 91.1923 cm^3
• 极化性: 30.97783 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.88
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5