methyl 4-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase编号: 317157
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O4/c1-26-17(24)6-3-7-20-16(23)11-15-18(25)21-8-9-22(15)12-13-4-2-5-14(19)10-13/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,20,23)(H,21,25)
• InChIKey: QGBKNAHXKMVDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-({[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.320927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2377121
• LogD (pH = 7.4): 0.26163653
• Log P: 0.27377343
• 摩尔折射率: 93.2079 cm^3
• 极化性: 36.154034 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.68
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8