N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 694711
• 分子式: C18H19F2N3O2S
• 平均质量: 379.4241664
• 单一同位素质量: 379.1166043
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)F)F)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O2S/c19-13-6-12(7-14(20)8-13)10-22-17(24)9-16-18(25)21-3-4-23(16)11-15-2-1-5-26-15/h1-2,5-8,16H,3-4,9-11H2,(H,21,25)(H,22,24)
• InChIKey: PONMEMAVHFUNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3,5-difluorobenzyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.644731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88140994
• LogD (pH = 7.4): 1.854638
• Log P: 1.9042785
• 摩尔折射率: 94.6187 cm^3
• 极化性: 35.971893 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: 2.75
• LOG S: -2.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6