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

• ChemBase编号: 345453
• 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(Cc1ccccc1)CC)CN1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C29H34FN3O2/c1-3-33(20-23-7-5-4-6-8-23)29(34)22-35-28-14-11-25(24-9-12-27(30)13-10-24)19-26(28)21-32-17-15-31(2)16-18-32/h4-14,19H,3,15-18,20-22H2,1-2H3
• InChIKey: APDYVONJNHRZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.545181
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9970603
• LogD (pH = 7.4): 3.770943
• Log P: 4.5936923
• 摩尔折射率: 139.528 cm^3
• 极化性: 54.99883 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: -3.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8