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

• ChemBase编号: 775388
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C2CN(C(=O)CSc3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C20H28N4OS/c1-22(2)13-14-23-12-10-21-20(23)17-7-6-11-24(15-17)19(25)16-26-18-8-4-3-5-9-18/h3-5,8-10,12,17H,6-7,11,13-16H2,1-2H3
• InChIKey: PAZNNKUHDNATLT-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-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(phenylthio)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 18.841242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4037367
• LogD (pH = 7.4): 0.5517375
• Log P: 2.0810468
• 摩尔折射率: 108.6182 cm^3
• 极化性: 41.965157 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: 2.26
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7