(1-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 725600
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: c1(c(ncn1CCN1CC(CO)CCC1)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C22H27N3OS/c1-17-9-13-27-22(17)21-20(19-7-3-2-4-8-19)23-16-25(21)12-11-24-10-5-6-18(14-24)15-26/h2-4,7-9,13,16,18,26H,5-6,10-12,14-15H2,1H3
• InChIKey: UYZQXVZEHJOKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.583965 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
• Acid pKa: 15.431463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48560727
• LogD (pH = 7.4): 2.0679674
• Log P: 3.808185
• 摩尔折射率: 112.0811 cm^3

Provided by Chembridge

• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.86