1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 760817
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2S/c1-22-14-5-2-6-15(10-14)23-12-16(21)20-9-3-4-13(11-20)17-18-7-8-19-17/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(H,18,19)
• InChIKey: MGHPGEIDXVQTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 3-(1H-imidazol-2-yl)-1-{[(3-methoxyphenyl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.868151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9250338
• LogD (pH = 7.4): 1.6383283
• Log P: 1.681055
• 摩尔折射率: 92.1656 cm^3
• 极化性: 35.672157 Å^3
• 极化表面积: 58.22 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: 1.86
• LOG S: -3.21
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5