N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

• ChemBase编号: 593120
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1cc2c(OCO2)cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(cc1)F
• InChI: InChI=1S/C28H30FN3O4/c1-31-10-12-32(13-11-31)17-23-15-22(21-3-6-24(29)7-4-21)5-9-25(23)34-18-28(33)30-16-20-2-8-26-27(14-20)36-19-35-26/h2-9,14-15H,10-13,16-19H2,1H3,(H,30,33)
• InChIKey: OUUUSJHRFPNGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.951419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0398073
• LogD (pH = 7.4): 2.81369
• Log P: 3.6364415
• 摩尔折射率: 135.6496 cm^3
• 极化性: 53.748928 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.29
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8