2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 606954
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: [nH]1c(nnc1CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C24H28N6O2/c31-22(26-17-21-27-23(29-28-21)19-11-5-2-6-12-19)16-20-24(32)25-13-15-30(20)14-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12,20H,7,10,13-17H2,(H,25,32)(H,26,31)(H,27,28,29)
• InChIKey: IFUWGYOIFUNZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.433582
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11040415
• LogD (pH = 7.4): 1.1222659
• Log P: 1.4582382
• 摩尔折射率: 134.2516 cm^3
• 极化性: 47.678894 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.44
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9