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

• ChemBase编号: 714675
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(C(=O)N(C(C)C)CC)C1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-4-22(13(2)3)17(23)11-16-18(24)20-8-9-21(16)12-14-6-5-7-15(19)10-14/h5-7,10,13,16H,4,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: ONRHJTCKDHUIGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.675188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0057371
• LogD (pH = 7.4): 1.4674523
• Log P: 1.4780891
• 摩尔折射率: 91.7125 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6