N-[2-(diethylamino)ethyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methylacetamide

• ChemBase编号: 362472
• 分子式: C27H39FN4O2
• 平均质量: 470.6225632
• 单一同位素质量: 470.30570473
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(CCN(CC)CC)C)CN1CCN(CC1)C
• Canonical SMILES: CCN(CCN(C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F)C)CC
• InChI: InChI=1S/C27H39FN4O2/c1-5-31(6-2)18-15-30(4)27(33)21-34-26-12-9-23(22-7-10-25(28)11-8-22)19-24(26)20-32-16-13-29(3)14-17-32/h7-12,19H,5-6,13-18,20-21H2,1-4H3
• InChIKey: NYRZEVPPHSKECW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.60559
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.559608
• LogD (pH = 7.4): 0.80132794
• Log P: 3.2446713
• 摩尔折射率: 137.6831 cm^3
• 极化性: 54.28594 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.32
• LOG S: -1.4
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8