4-[(3-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 379745
• 分子式: C15H16FN5O2S
• 平均质量: 349.3832432
• 单一同位素质量: 349.100874
• SMILES: n1c(NC(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)snc1C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H16FN5O2S/c1-10-17-14(24-19-10)18-15(23)21-6-5-20(13(22)9-21)8-11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-9H2,1H3,(H,17,18,19,23)
• InChIKey: VOJXEAAXKUMODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-(3-fluorobenzyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.216065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.813832
• LogD (pH = 7.4): 1.8132061
• Log P: 1.813846
• 摩尔折射率: 89.0707 cm^3
• 极化性: 32.31723 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3