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

• ChemBase编号: 598652
• 分子式: C30H38FN3O2
• 平均质量: 491.6400232
• 单一同位素质量: 491.29480569
• SMILES: C12(NC(=O)COc3c(cc(c4ccc(cc4)F)cc3)CN3CCN(CC3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NC12CC3CC(C2)CC(C1)C3)c1ccc(cc1)F
• InChI: InChI=1S/C30H38FN3O2/c1-33-8-10-34(11-9-33)19-26-15-25(24-2-5-27(31)6-3-24)4-7-28(26)36-20-29(35)32-30-16-21-12-22(17-30)14-23(13-21)18-30/h2-7,15,21-23H,8-14,16-20H2,1H3,(H,32,35)
• InChIKey: AWURNCGPDKFJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7835072
• LogD (pH = 7.4): 3.55739
• Log P: 4.3801413
• 摩尔折射率: 140.8869 cm^3
• 极化性: 56.093548 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.86
• LOG S: -4.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7