2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 575611
• 分子式: C30H33FN4O2
• 平均质量: 500.6070232
• 单一同位素质量: 500.25875454
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCCc1c[nH]c2c1cccc2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCCc1c[nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C30H33FN4O2/c1-34-14-16-35(17-15-34)20-25-18-23(22-6-9-26(31)10-7-22)8-11-29(25)37-21-30(36)32-13-12-24-19-33-28-5-3-2-4-27(24)28/h2-11,18-19,33H,12-17,20-21H2,1H3,(H,32,36)
• InChIKey: JTILRZHEIXQAOZ-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-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.803997
• LogD (pH = 7.4): 3.5778797
• Log P: 4.4006314
• 摩尔折射率: 145.7242 cm^3
• 极化性: 58.38063 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.29
• LOG S: -5.01
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 9