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

• ChemBase编号: 566150
• 分子式: C18H23ClFN3O4
• 平均质量: 399.8443232
• 单一同位素质量: 399.13611213
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H23ClFN3O4/c1-27-17(25)3-2-6-21-16(24)10-15-18(26)22-7-8-23(15)11-12-4-5-13(19)14(20)9-12/h4-5,9,15H,2-3,6-8,10-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: QDVORMUHZBHFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.650919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75509864
• LogD (pH = 7.4): 0.87602556
• Log P: 0.8778181
• 摩尔折射率: 98.0127 cm^3
• 极化性: 38.113388 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: 2.6
• LOG S: -2.32
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8