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

• ChemBase编号: 839842
• 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)O)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)11-4-13-24-14-10-22-21(24)18-5-3-12-25(16-18)20(27)15-17-6-8-19(26)9-7-17/h6-10,14,18,26H,3-5,11-13,15-16H2,1-2H3
• InChIKey: MFRMFHKAHCPEQZ-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-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
• 别名: 4-[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: 9.271616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.398865
• LogD (pH = 7.4): -0.57155806
• Log P: 0.9246867
• 摩尔折射率: 107.781 cm^3
• 极化性: 41.360687 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