(3S,4R)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 550283
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2S/c1-13-7-11-26-18(13)16-6-10-23(12-17(16)24)20(25)15-5-3-2-4-14(15)19-21-8-9-22-19/h2-5,7-9,11,16-17,24H,6,10,12H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: HQGIYAOCBNPMSM-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3124797
• LogD (pH = 7.4): 2.8591425
• Log P: 2.8780806
• 摩尔折射率: 113.0426 cm^3
• 极化性: 39.345005 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3