1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 430037
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(C2CN(C(=O)Cc3ccc(SC)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4OS/c1-23(2)13-14-24-12-10-22-21(24)18-5-4-11-25(16-18)20(26)15-17-6-8-19(27-3)9-7-17/h6-10,12,18H,4-5,11,13-16H2,1-3H3
• InChIKey: GRUMVYSZXAZTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: N,N-dimethyl-2-[2-(1-{[4-(methylthio)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9326379
• LogD (pH = 7.4): 1.0228363
• Log P: 2.5521457
• 摩尔折射率: 113.6936 cm^3
• 极化性: 43.802586 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7