{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 688946
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C20H21N3O2S/c24-18(17-6-3-13-26-17)14-7-11-23(12-8-14)20(25)16-5-2-1-4-15(16)19-21-9-10-22-19/h1-6,9-10,13-14,18,24H,7-8,11-12H2,(H,21,22)
• InChIKey: GLPGOAAYZQNIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 12.339804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0876842
• LogD (pH = 7.4): 2.6343794
• Log P: 2.6533203
• 摩尔折射率: 112.7012 cm^3
• 极化性: 39.427612 Å^3
• 极化表面积: 69.22 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: 0.73
• LOG S: -2.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4