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

• ChemBase编号: 428374
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCOC(C)C
• InChI: InChI=1S/C18H26FN3O3/c1-13(2)25-9-7-20-17(23)11-16-18(24)21-6-8-22(16)12-14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: VEZJDMYQUGLZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33914426
• LogD (pH = 7.4): 0.8384923
• Log P: 0.85062957
• 摩尔折射率: 93.1107 cm^3
• 极化性: 36.03245 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -1.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7