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

• ChemBase编号: 719083
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C2CN(C(=O)Cc3ccc(cc3)O)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)12-13-23-11-9-21-20(23)17-4-3-10-24(15-17)19(26)14-16-5-7-18(25)8-6-16/h5-9,11,17,25H,3-4,10,12-15H2,1-2H3
• InChIKey: SMTWMOYHBBQTCO-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-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
• 别名: 4-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.597951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8625104
• LogD (pH = 7.4): 0.09166164
• Log P: 1.2454301
• 摩尔折射率: 102.9156 cm^3
• 极化性: 39.51908 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.05
• LOG S: -2.12
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6