N-(2,2-dimethyloxan-4-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

• ChemBase编号: 480254
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NC1CC(OCC1)(C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NC1CCOC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H36FN3O3/c1-27(2)17-24(10-15-34-27)29-26(32)19-33-25-9-6-21(20-4-7-23(28)8-5-20)16-22(25)18-31-13-11-30(3)12-14-31/h4-9,16,24H,10-15,17-19H2,1-3H3,(H,29,32)
• InChIKey: FFDMZOWCGNYLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35043854
• LogD (pH = 7.4): 2.1243212
• Log P: 2.9470727
• 摩尔折射率: 132.8026 cm^3
• 极化性: 52.709488 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7