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

• ChemBase编号: 620528
• 分子式: C15H16FN5O2S
• 平均质量: 349.3832432
• 单一同位素质量: 349.100874
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H16FN5O2S/c1-10-18-19-14(24-10)17-15(23)21-7-6-20(13(22)9-21)8-11-2-4-12(16)5-3-11/h2-5H,6-9H2,1H3,(H,17,19,23)
• InChIKey: ROHCSLKNPCWJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.287215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7211584
• LogD (pH = 7.4): 0.72063184
• Log P: 0.72116655
• 摩尔折射率: 89.1965 cm^3
• 极化性: 32.314514 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: 2.03
• LOG S: -3.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3