1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 449230
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(scc1CC(=O)N1CCC(c2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-23-12-9-21-19(23)15-7-10-24(11-8-15)18(25)13-17-14-26-20(22-17)16-5-3-2-4-6-16/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3
• InChIKey: LZSNQUKPHVEBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1227505
• LogD (pH = 7.4): 2.7861545
• Log P: 2.81879
• 摩尔折射率: 113.0076 cm^3
• 极化性: 39.913464 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4