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

• ChemBase编号: 482840
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: c1(C(C(=O)NCCCN2CC(=O)NCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H25FN4O2/c1-21(2)16(13-5-3-6-14(18)11-13)17(24)20-7-4-9-22-10-8-19-15(23)12-22/h3,5-6,11,16H,4,7-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: VZGCCIYGUGEWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2980182
• LogD (pH = 7.4): -0.18647385
• Log P: -0.034186356
• 摩尔折射率: 91.0849 cm^3
• 极化性: 35.00392 Å^3
• 极化表面积: 64.68 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: 2
• Log P: -0.44
• LOG S: -2.59
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7