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

• ChemBase编号: 776218
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(CCc1ccccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(CCc1ccccc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O2/c1-31-16-18-33(19-17-31)21-26-20-25(24-8-11-27(30)12-9-24)10-13-28(26)35-22-29(34)32(2)15-14-23-6-4-3-5-7-23/h3-13,20H,14-19,21-22H2,1-2H3
• InChIKey: LAOVZQOCJIJDNW-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-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.61434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9289134
• LogD (pH = 7.4): 3.702796
• Log P: 4.525545
• 摩尔折射率: 139.5344 cm^3
• 极化性: 55.000942 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.73
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9