2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 501266
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-21(17(3)26)16(2)25(23-15)14-20(27)24-11-10-22(4,28)19(13-24)12-18-8-6-5-7-9-18/h5-9,19,28H,10-14H2,1-4H3/t19-,22+/m0/s1
• InChIKey: CGNSJINGJGAXAY-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0638877
• LogD (pH = 7.4): 1.0644035
• Log P: 1.0644102
• 摩尔折射率: 120.2805 cm^3
• 极化性: 41.672916 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.60375

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5