2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

• ChemBase编号: 486300
• 分子式: C18H29FN4O
• 平均质量: 336.4474632
• 单一同位素质量: 336.23253979
• SMILES: c1(C(C(=O)NCCCN2CCN(CC2)C)N(C)C)c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H29FN4O/c1-21(2)17(15-7-4-5-8-16(15)19)18(24)20-9-6-10-23-13-11-22(3)12-14-23/h4-5,7-8,17H,6,9-14H2,1-3H3,(H,20,24)
• InChIKey: PKESUXVGTIUIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.6742935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.599206
• LogD (pH = 7.4): -0.06649832
• Log P: 1.0897413
• 摩尔折射率: 96.3005 cm^3
• 极化性: 37.131626 Å^3
• 极化表面积: 38.82 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: 0.75
• LOG S: -2.29
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7