N-[2-(3-chlorophenyl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 399207
• 分子式: C21H23ClFN3O2
• 平均质量: 403.8776232
• 单一同位素质量: 403.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(Cl)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c22-17-5-1-3-15(11-17)7-8-24-20(27)13-19-21(28)25-9-10-26(19)14-16-4-2-6-18(23)12-16/h1-6,11-12,19H,7-10,13-14H2,(H,24,27)(H,25,28)
• InChIKey: LEPRECRVAJSZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.137955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.229914
• LogD (pH = 7.4): 2.7292576
• Log P: 2.7414012
• 摩尔折射率: 107.0722 cm^3
• 极化性: 41.255745 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.85
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7