1-butyl-4-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-2-one

• ChemBase编号: 634359
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-4-5-10-21-11-12-22(13-16(21)23)18(24)17(20(2)3)14-6-8-15(19)9-7-14/h6-9,17H,4-5,10-13H2,1-3H3
• InChIKey: VVYKPCHHCRPJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-2-one
• 别名: 1-butyl-4-[(dimethylamino)(4-fluorophenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.461658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3778873
• LogD (pH = 7.4): 1.5689442
• Log P: 1.6584605
• 摩尔折射率: 91.8674 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.57
• LOG S: -3.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6