4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 854091
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5OS/c1-3-14-26-17-7-5-4-6-16(17)21-19(25)24-12-10-23(11-13-24)15-18-20-8-9-22(18)2/h4-9H,3,10-15H2,1-2H3,(H,21,25)
• InChIKey: MBIMGZAULUGTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8735957
• LogD (pH = 7.4): 2.457442
• Log P: 2.4784975
• 摩尔折射率: 109.313 cm^3
• 极化性: 41.245495 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6