2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 704540
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCCc1ncccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCCc1ccccn1)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O2/c1-31-14-16-32(17-15-31)19-23-18-22(21-5-8-24(28)9-6-21)7-10-26(23)34-20-27(33)30-13-11-25-4-2-3-12-29-25/h2-10,12,18H,11,13-17,19-20H2,1H3,(H,30,33)
• InChIKey: SOVJZLBJZNZCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.998798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4733888
• LogD (pH = 7.4): 2.290684
• Log P: 3.1140203
• 摩尔折射率: 131.903 cm^3
• 极化性: 52.240414 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9