2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 463252
• 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)N(Cc1occc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(Cc1ccco1)C)c1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O3/c1-28-11-13-30(14-12-28)17-22-16-21(20-5-8-23(27)9-6-20)7-10-25(22)33-19-26(31)29(2)18-24-4-3-15-32-24/h3-10,15-16H,11-14,17-19H2,1-2H3
• InChIKey: MKFFWISHRYWBCR-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-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.554852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7004989
• LogD (pH = 7.4): 2.4743814
• Log P: 3.2971308
• 摩尔折射率: 127.1703 cm^3
• 极化性: 49.99237 Å^3
• 极化表面积: 49.16 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: 0
• Log P: 4.51
• LOG S: -2.41
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8