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

• ChemBase编号: 371366
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O4/c1-27-16(25)6-3-7-21-15(24)10-14-18(26)22-8-9-23(14)11-12-4-2-5-13(19)17(12)20/h2,4-5,14H,3,6-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: LTEMPYCHSUJWNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29307026
• LogD (pH = 7.4): 0.4146713
• Log P: 0.41647536
• 摩尔折射率: 93.4243 cm^3
• 极化性: 35.917618 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: 1.96
• LOG S: -1.91
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8