2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 501738
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(noc1CNC(=O)CC1N(C2CCCC2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c26-17(12-16-20(27)21-10-11-25(16)15-8-4-5-9-15)22-13-18-23-19(24-28-18)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,27)(H,22,26)
• InChIKey: WDXHKOHEEFFVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.916323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18983105
• LogD (pH = 7.4): 1.3784199
• Log P: 1.6512786
• 摩尔折射率: 114.4508 cm^3
• 极化性: 40.317715 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.02
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6