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

• ChemBase编号: 506391
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Cc3ccc(cc3)CO)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)12-13-24-11-9-22-21(24)19-4-3-10-25(15-19)20(27)14-17-5-7-18(16-26)8-6-17/h5-9,11,19,26H,3-4,10,12-16H2,1-2H3
• InChIKey: DYIUBPYUOVPAOT-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-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: {4-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3282049
• LogD (pH = 7.4): -0.37273055
• Log P: 1.1565788
• 摩尔折射率: 107.7506 cm^3
• 极化性: 41.3701 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7