N-butyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 381068
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-3-4-9-21(2)17(23)12-16-18(24)20-8-10-22(16)13-14-6-5-7-15(19)11-14/h5-7,11,16H,3-4,8-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: CEYOMLCEEHJYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-butyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-butyl-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.67519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1265129
• LogD (pH = 7.4): 1.6582696
• Log P: 1.6717972
• 摩尔折射率: 91.6701 cm^3
• 极化性: 35.311466 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5