1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-phenylethane-1,2-dione

• ChemBase编号: 555757
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C2CN(C(=O)C(=O)c3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)13-14-23-12-10-21-19(23)17-9-6-11-24(15-17)20(26)18(25)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: GEGSRTZMIPCMBN-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-phenylethane-1,2-dione
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-phenylethane-1,2-dione
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1439546
• LogD (pH = 7.4): 0.9193176
• Log P: 1.803422
• 摩尔折射率: 101.8248 cm^3
• 极化性: 38.96459 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6