3-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide

• ChemBase编号: 665709
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: C(CC(=O)NCCCN1CCN(CC1)C)(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C23H30FN3O/c1-26-14-16-27(17-15-26)13-5-12-25-23(28)18-22(19-6-3-2-4-7-19)20-8-10-21(24)11-9-20/h2-4,6-11,22H,5,12-18H2,1H3,(H,25,28)
• InChIKey: MAGKEMUJUZTEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
• 别名: 3-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.42782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08240975
• LogD (pH = 7.4): 1.8341918
• Log P: 2.961545
• 摩尔折射率: 112.4801 cm^3
• 极化性: 43.361427 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8