1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 547450
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CSc2c(C)cccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CSc1ccccc1C)C
• InChI: InChI=1S/C21H30N4OS/c1-17-6-4-5-7-19(17)27-16-20(26)24-11-8-18(9-12-24)21-22-10-13-25(21)15-14-23(2)3/h4-7,10,13,18H,8-9,11-12,14-16H2,1-3H3
• InChIKey: XKCRTONUPYRQOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0575751
• LogD (pH = 7.4): 0.9073591
• Log P: 2.4385607
• 摩尔折射率: 113.8134 cm^3
• 极化性: 43.73066 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: 2.67
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7