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

• ChemBase编号: 395869
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O2/c1-24(2)11-3-12-26-15-10-23-21(26)17-8-13-25(14-9-17)20(27)16-28-19-6-4-18(22)5-7-19/h4-7,10,15,17H,3,8-9,11-14,16H2,1-2H3
• InChIKey: QXBOFGKRIRJFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethanone
• 别名: 3-(2-{1-[(4-fluorophenoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

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): -2.443734
• LogD (pH = 7.4): -0.6183427
• Log P: 1.6532465
• 摩尔折射率: 107.4107 cm^3
• 极化性: 41.106052 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8