(3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol

• ChemBase编号: 531251
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H27NO3/c1-5-17-14-21(12-11-20(17,4)24)18(22)16-8-6-7-15(13-16)9-10-19(2,3)23/h6-8,13,17,23-24H,5,11-12,14H2,1-4H3/t17-,20+/m0/s1
• InChIKey: VTRKAKQAYZWQTC-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.670923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1974125
• LogD (pH = 7.4): 2.1974125
• Log P: 2.1974127
• 摩尔折射率: 93.8145 cm^3
• 极化性: 36.500477 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4