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

• ChemBase编号: 730859
• 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)NCCC(=O)OCC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O4/c1-2-27-16(25)6-7-21-15(24)10-14-18(26)22-8-9-23(14)11-12-4-3-5-13(19)17(12)20/h3-5,14H,2,6-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: ULXJLFKOUAPAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• IUPAC传统名: ethyl 3-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• 别名: ethyl N-{[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 12.570704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36121568
• LogD (pH = 7.4): 0.4828158
• Log P: 0.48462212
• 摩尔折射率: 93.4179 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: 2.21
• LOG S: -2.33
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7