N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 653337
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CC(=C)C
• InChI: InChI=1S/C19H26FN3O2/c1-4-22(12-14(2)3)18(24)11-17-19(25)21-9-10-23(17)13-15-5-7-16(20)8-6-15/h5-8,17H,2,4,9-13H2,1,3H3,(H,21,25)
• InChIKey: CBYCTPRUZHNHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Log P: 1.6793172
• 摩尔折射率: 95.9898 cm^3
• 极化性: 36.902943 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.696773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1407269
• LogD (pH = 7.4): 1.6660753

Provided by Chembridge

• Log P: 3.13
• LOG S: -1.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1