2-(4-fluorophenyl)-1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 713298
• 分子式: C26H32FN5O2
• 平均质量: 465.5629832
• 单一同位素质量: 465.25400351
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CCN(CC1)CCOc1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN5O2/c1-30(20-25-28-9-10-29-25)19-22-3-2-4-24(17-22)34-16-15-31-11-13-32(14-12-31)26(33)18-21-5-7-23(27)8-6-21/h2-10,17H,11-16,18-20H2,1H3,(H,28,29)
• InChIKey: UZPQAUVMOBJCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[3-(2-{4-[(4-fluorophenyl)acetyl]-1-piperazinyl}ethoxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17912674
• LogD (pH = 7.4): 2.3411486
• Log P: 2.505841
• 摩尔折射率: 131.237 cm^3
• 极化性: 50.443146 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.94
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 10