2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 549688
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C25H28N4O2S/c30-24(26-12-11-21-17-32-18-28-21)15-23-25(31)27-13-14-29(23)16-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,22-23H,11-16H2,(H,26,30)(H,27,31)
• InChIKey: RPIURUDRJMPCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.920378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5042528
• LogD (pH = 7.4): 2.1310449
• Log P: 2.4707086
• 摩尔折射率: 126.0032 cm^3
• 极化性: 48.839417 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9