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

• ChemBase编号: 486056
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)13-14-25-12-9-22-20(25)16-7-10-24(11-8-16)19(26)15-27-18-5-3-17(21)4-6-18/h3-6,9,12,16H,7-8,10-11,13-15H2,1-2H3
• InChIKey: IACOIRDYWHDTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethanone
• 别名: 2-(2-{1-[(4-fluorophenoxy)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9028491
• LogD (pH = 7.4): 0.062085137
• Log P: 1.5932868
• 摩尔折射率: 102.5453 cm^3
• 极化性: 39.26968 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: 1.5
• LOG S: -3.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7