methyl 1-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 339804
• 分子式: C16H17FN2O4
• 平均质量: 320.3155832
• 单一同位素质量: 320.11723525
• SMILES: C1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O4/c1-23-15(22)16(6-7-16)14(21)19-9-8-18-13(20)12(19)10-2-4-11(17)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,20)
• InChIKey: WEMILGYLOHEZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.086467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8927841
• LogD (pH = 7.4): 0.89278334
• Log P: 0.8927841
• 摩尔折射率: 78.0546 cm^3
• 极化性: 30.264254 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.56
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4