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

• ChemBase编号: 511338
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Cc3c(O)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)11-6-13-24-14-10-22-21(24)18-8-5-12-25(16-18)20(27)15-17-7-3-4-9-19(17)26/h3-4,7,9-10,14,18,26H,5-6,8,11-13,15-16H2,1-2H3
• InChIKey: ZILTYQHNOVZLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(2-hydroxyphenyl)ethanone
• 别名: 2-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.134334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3960922
• LogD (pH = 7.4): -0.55966604
• Log P: 0.7892862
• 摩尔折射率: 107.781 cm^3
• 极化性: 41.360886 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: 1.26
• LOG S: -2.4
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7