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

• ChemBase编号: 633816
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C2CN(C(=O)COc3cc(F)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)11-12-24-10-8-22-20(24)16-5-4-9-25(14-16)19(26)15-27-18-7-3-6-17(21)13-18/h3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1-2H3
• InChIKey: IACZIQORJQLLTI-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-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-fluorophenoxy)ethanone
• 别名: 2-(2-{1-[(3-fluorophenoxy)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 16.580038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7355891
• LogD (pH = 7.4): 0.21988492
• Log P: 1.7491943
• 摩尔折射率: 102.3913 cm^3
• 极化性: 39.269768 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7