3-ethyl-4-[2-(4-fluorophenoxy)acetyl]-3-methylpiperazin-2-one

• ChemBase编号: 335465
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(C(=O)NCC1)(CC)C)C(=O)COc1ccc(F)cc1
• Canonical SMILES: CCC1(C)C(=O)NCCN1C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c1-3-15(2)14(20)17-8-9-18(15)13(19)10-21-12-6-4-11(16)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,20)
• InChIKey: RWAVPOVOPRSDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[2-(4-fluorophenoxy)acetyl]-3-methylpiperazin-2-one
• IUPAC传统名: 3-ethyl-4-[2-(4-fluorophenoxy)acetyl]-3-methylpiperazin-2-one
• 别名: 3-ethyl-4-[(4-fluorophenoxy)acetyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.459022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3239137
• LogD (pH = 7.4): 1.3239133
• Log P: 1.3239137
• 摩尔折射率: 75.0035 cm^3
• 极化性: 29.000214 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4