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

• ChemBase编号: 477450
• 分子式: C16H20ClFN4O3
• 平均质量: 370.8064032
• 单一同位素质量: 370.12079642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCC(=O)N
• InChI: InChI=1S/C16H20ClFN4O3/c17-11-2-1-10(7-12(11)18)9-22-6-5-21-16(25)13(22)8-15(24)20-4-3-14(19)23/h1-2,7,13H,3-6,8-9H2,(H2,19,23)(H,20,24)(H,21,25)
• InChIKey: OZPNIZLJCPEYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.02
• LOG S: -2.34
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.4863986
• LogD (pH = 7.4): -0.3654712
• Log P: -0.36367977
• 摩尔折射率: 90.3108 cm^3
• 极化性: 34.883347 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.702595
• 质子受体: 4
• 质子供体: 3