1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 329287
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n(ccn1)C)SCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CSc1nccn1C
• InChI: InChI=1S/C19H23N3O2S/c1-15(23)19(16-6-4-3-5-7-16)8-11-22(12-9-19)17(24)14-25-18-20-10-13-21(18)2/h3-7,10,13H,8-9,11-12,14H2,1-2H3
• InChIKey: XBICGLCKZCJQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
• 别名: 1-(1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.527401
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1313956
• LogD (pH = 7.4): 2.2880185
• Log P: 2.2905324
• 摩尔折射率: 100.5185 cm^3
• 极化性: 38.69028 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5