1-methyl-4-{[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]methyl}piperidin-4-ol

• ChemBase编号: 853868
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c2sc(cc2)c2ccccc2)n(CC2(CCN(CC2)C)O)ccn1
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H23N3OS/c1-22-12-9-20(24,10-13-22)15-23-14-11-21-19(23)18-8-7-17(25-18)16-5-3-2-4-6-16/h2-8,11,14,24H,9-10,12-13,15H2,1H3
• InChIKey: XXWZEAYLGGDXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50549287
• LogD (pH = 7.4): 1.4152764
• Log P: 2.7847745
• 摩尔折射率: 112.4543 cm^3
• 极化性: 41.288628 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.56
• LOG S: -2.96
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4