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

• ChemBase编号: 355195
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NC(c1occc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NC(c1ccco1)C)c1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O3/c1-19(24-4-3-15-32-24)28-26(31)18-33-25-10-7-21(20-5-8-23(27)9-6-20)16-22(25)17-30-13-11-29(2)12-14-30/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,28,31)
• InChIKey: PHUBXLCREARTDW-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-[1-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[1-(furan-2-yl)ethyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[1-(2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.578226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8933966
• LogD (pH = 7.4): 2.6672754
• Log P: 3.4900298
• 摩尔折射率: 126.6924 cm^3
• 极化性: 49.992054 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.6
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8