N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 400287
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN6O2/c1-2-25-13-23-24-17(25)7-8-21-18(27)11-16-19(28)22-9-10-26(16)12-14-3-5-15(20)6-4-14/h3-6,13,16H,2,7-12H2,1H3,(H,21,27)(H,22,28)
• InChIKey: ZWNPADKMBSVSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.120957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86415434
• LogD (pH = 7.4): -0.35223272
• Log P: -0.33956325
• 摩尔折射率: 104.3551 cm^3
• 极化性: 38.97333 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.81
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8