N-(diphenylmethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 574640
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C24H25N3O2S/c28-22(16-21-24(29)25-13-14-27(21)17-20-12-7-15-30-20)26-23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,15,21,23H,13-14,16-17H2,(H,25,29)(H,26,28)
• InChIKey: XASQYKPUHMOTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.411429
• LogD (pH = 7.4): 3.3573048
• Log P: 3.4031148
• 摩尔折射率: 118.4687 cm^3
• 极化性: 46.1054 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -2.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7