1-methyl-4-{2-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol

• ChemBase编号: 701326
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(n(c1)CCC1(CCN(CC1)C)O)c1cscc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)CCn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-23-11-8-21(25,9-12-23)10-13-24-16-22-19(17-5-3-2-4-6-17)20(24)18-7-14-26-15-18/h2-7,14-16,25H,8-13H2,1H3
• InChIKey: VUEYEDHNQDZETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol
• IUPAC传统名: 1-methyl-4-{2-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]ethyl}piperidin-4-ol
• 别名: 1-methyl-4-{2-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.648617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46209526
• LogD (pH = 7.4): 1.4377367
• Log P: 2.7796285
• 摩尔折射率: 107.2916 cm^3
• 极化性: 43.817448 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.26
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5