ethyl 4-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 564950
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C17H20N4O3S/c1-2-24-17(23)21-9-7-20(8-10-21)16(22)19-14-5-3-13(4-6-14)15-11-25-12-18-15/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)
• InChIKey: CSJASFIRBCCNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-({[4-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.060147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0666764
• LogD (pH = 7.4): 2.0667424
• Log P: 2.0667443
• 摩尔折射率: 96.0572 cm^3
• 极化性: 37.306015 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4