1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 816813
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(CC(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)nccc1C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-10-22-24(15)14-21(26)23-11-9-19(20(25)13-23)18-7-6-16-4-2-3-5-17(16)12-18/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t19-,20+/m0/s1
• InChIKey: RSEHVEBAAMVECO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (3S*,4S*)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9824533
• LogD (pH = 7.4): 1.982772
• Log P: 1.982776
• 摩尔折射率: 112.3316 cm^3
• 极化性: 39.993694 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3