1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 737678
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c2c(C(=O)N3CCN(Cc4sccc4)CC3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-22-9-8-21-19(22)17-6-2-3-7-18(17)20(25)24-12-10-23(11-13-24)15-16-5-4-14-26-16/h2-9,14H,10-13,15H2,1H3
• InChIKey: ONVMWYIBAFZACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-[2-(1-methylimidazol-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9827683
• LogD (pH = 7.4): 2.7481382
• Log P: 2.8856885
• 摩尔折射率: 115.4355 cm^3
• 极化性: 40.25198 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4