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

• ChemBase编号: 492543
• 分子式: C14H14FN5O2S
• 平均质量: 335.3566632
• 单一同位素质量: 335.08522393
• SMILES: C(=O)(Nc1scnn1)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1scnn1
• InChI: InChI=1S/C14H14FN5O2S/c15-11-3-1-2-10(6-11)7-19-4-5-20(8-12(19)21)14(22)17-13-18-16-9-23-13/h1-3,6,9H,4-5,7-8H2,(H,17,18,22)
• InChIKey: QSXXLLCLODKSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5980931
• LogD (pH = 7.4): 0.59743065
• Log P: 0.5981018
• 摩尔折射率: 84.7558 cm^3
• 极化性: 30.572521 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: 1.53
• LOG S: -2.96
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3