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

• ChemBase编号: 523017
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H22N4O3S/c1-2-25-18(24)22-8-6-14(7-9-22)20-17(23)21-15-5-3-4-13(10-15)16-11-26-12-19-16/h3-5,10-12,14H,2,6-9H2,1H3,(H2,20,21,23)
• InChIKey: BLXORPFFSTVDHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0226877
• LogD (pH = 7.4): 2.0227535
• Log P: 2.0227547
• 摩尔折射率: 100.5615 cm^3
• 极化性: 39.14372 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5