2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 352259
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(n2ncnc2)cc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O2S/c27-19(23-11-15-3-5-16(6-4-15)26-14-21-13-24-26)10-18-20(28)22-7-8-25(18)12-17-2-1-9-29-17/h1-6,9,13-14,18H,7-8,10-12H2,(H,22,28)(H,23,27)
• InChIKey: MNKRNRHVTLMTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.076657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0498665
• LogD (pH = 7.4): 0.9631379
• Log P: 1.0181736
• 摩尔折射率: 111.7217 cm^3
• 极化性: 42.72813 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7