2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 491345
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1cc2c(nc1)cccc2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1cnc2c(c1)cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C30H31FN4O2/c1-34-12-14-35(15-13-34)20-26-17-24(23-6-9-27(31)10-7-23)8-11-29(26)37-21-30(36)33-19-22-16-25-4-2-3-5-28(25)32-18-22/h2-11,16-18H,12-15,19-21H2,1H3,(H,33,36)
• InChIKey: MTEREFWPCKXETI-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-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.17148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5548288
• LogD (pH = 7.4): 3.347861
• Log P: 4.1708627
• 摩尔折射率: 143.804 cm^3
• 极化性: 57.948803 Å^3
• 极化表面积: 57.7 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: 4.97
• LOG S: -4.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8