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

• ChemBase编号: 375873
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cs1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2S/c27-20(14-19-22(28)24-12-13-26(19)17-8-4-5-9-17)23-11-10-21-25-18(15-29-21)16-6-2-1-3-7-16/h1-3,6-7,15,17,19H,4-5,8-14H2,(H,23,27)(H,24,28)
• InChIKey: NLEZEYTXCOFRII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30212817
• LogD (pH = 7.4): 1.9575428
• Log P: 2.3382697
• 摩尔折射率: 113.0956 cm^3
• 极化性: 45.47398 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.44
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7