2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 596270
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C26H31N5O2/c32-25(28-12-7-15-30-16-13-27-20-30)18-24-26(33)29-14-17-31(24)19-23(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13,16,20,23-24H,7,12,14-15,17-19H2,(H,28,32)(H,29,33)
• InChIKey: WSIUACQWYKMTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3275449
• Log P: 1.7358449
• 摩尔折射率: 128.8109 cm^3
• 极化性: 49.724197 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.260166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7631599

Provided by Chembridge

• Log P: 3.1
• LOG S: -2.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 2