2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 386026
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCOC(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-14(2)26-11-3-8-21-18(24)12-17-19(25)22-9-10-23(17)13-15-4-6-16(20)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: WKVUEKMCFPBLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-isopropoxypropyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-isopropoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.382689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38616237
• LogD (pH = 7.4): 0.8979307
• Log P: 0.91058934
• 摩尔折射率: 97.9761 cm^3
• 极化性: 37.865513 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -1.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8