(3S,4R)-4-(3-methylthiophen-2-yl)-1-(2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 652809
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-8-10-26-18(13)15-7-9-23(12-17(15)24)20(25)16-11-21-19(22-16)14-5-3-2-4-6-14/h2-6,8,10-11,15,17,24H,7,9,12H2,1H3,(H,21,22)/t15-,17-/m1/s1
• InChIKey: CDYBHJUGZYAUMM-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.207301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2622163
• LogD (pH = 7.4): 3.2632582
• Log P: 3.2639308
• 摩尔折射率: 112.6706 cm^3
• 极化性: 39.35061 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: 2.75
• LOG S: -4.23
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3