2-(2-methylphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 826826
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-5-2-3-6-17(16)11-20(26)24-9-4-7-18(12-24)21-22-8-10-25(21)13-19-14-27-15-23-19/h2-3,5-6,8,10,14-15,18H,4,7,9,11-13H2,1H3
• InChIKey: VRAGYCWGZFPWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2423859
• LogD (pH = 7.4): 2.857613
• Log P: 2.883443
• 摩尔折射率: 107.2556 cm^3
• 极化性: 40.99359 Å^3
• 极化表面积: 51.02 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: 2.09
• LOG S: -3.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5