2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 687576
• 分子式: C19H21ClFN3O2S
• 平均质量: 409.9053432
• 单一同位素质量: 409.10270383
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1ccc(s1)C
• InChI: InChI=1S/C19H21ClFN3O2S/c1-12-5-6-13(27-12)10-23-18(25)9-17-19(26)22-7-8-24(17)11-14-15(20)3-2-4-16(14)21/h2-6,17H,7-11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: PEVRBWMRVCYDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.693937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.929263
• LogD (pH = 7.4): 3.0103374
• Log P: 3.011482
• 摩尔折射率: 104.2634 cm^3
• 极化性: 39.906406 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -2.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6