(3S,4R)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 696321
• 分子式: C22H25NO3S
• 平均质量: 383.5038
• 单一同位素质量: 383.15551467
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H25NO3S/c1-15-9-12-27-20(15)18-8-11-23(14-19(18)24)21(25)17-6-4-5-16(13-17)7-10-22(2,3)26/h4-6,9,12-13,18-19,24,26H,8,11,14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: DDWBIXRPWWUSLY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.624813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.375426
• LogD (pH = 7.4): 3.375426
• Log P: 3.3754263
• 摩尔折射率: 106.491 cm^3
• 极化性: 40.984818 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: 1.91
• LOG S: -3.63
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4