N-ethyl-2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 694968
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O2/c1-2-23-20(26)15-24-9-11-25(12-10-24)21(27)18-7-3-5-16(13-18)17-6-4-8-19(22)14-17/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,26)
• InChIKey: WFUCIBXRKDXYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(3'-fluoro-3-biphenylyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.443062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8630866
• LogD (pH = 7.4): 2.1544814
• Log P: 2.1598098
• 摩尔折射率: 103.8846 cm^3
• 极化性: 40.49039 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5