1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 418575
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(C(=O)C(C)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H25NO2/c1-20(2,3)19(23)21-11-10-17(18(22)13-21)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,22H,10-11,13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: KBFSJXAPEUNBFK-ZWKOTPCHSA-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• 别名: (3S*,4S*)-1-(2,2-dimethylpropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4803154
• LogD (pH = 7.4): 3.4803162
• Log P: 3.4803164
• 摩尔折射率: 92.482 cm^3
• 极化性: 37.387207 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.33
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2