2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 535103
• 分子式: C18H20ClFN4O2S
• 平均质量: 410.8934032
• 单一同位素质量: 410.0979528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(cs1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1scc(n1)C
• InChI: InChI=1S/C18H20ClFN4O2S/c1-11-10-27-17(23-11)8-22-16(25)7-15-18(26)21-4-5-24(15)9-12-2-3-13(20)6-14(12)19/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,21,26)(H,22,25)
• InChIKey: JKAKIVNKYFBABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.045146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2113982
• LogD (pH = 7.4): 1.3145617
• Log P: 1.3160694
• 摩尔折射率: 101.4441 cm^3
• 极化性: 39.075935 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6