ethyl 2-[2-({1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 787343
• 分子式: C18H26N6O3S
• 平均质量: 406.50244
• 单一同位素质量: 406.17870972
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C18H26N6O3S/c1-2-27-18(26)15-13-28-16(20-15)6-7-19-17(25)14-12-24(22-21-14)11-10-23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H,19,25)
• InChIKey: OSJVKUXJTAUFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.725104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3550406
• LogD (pH = 7.4): 0.37909362
• Log P: 1.5889877
• 摩尔折射率: 117.3319 cm^3
• 极化性: 40.163113 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.45
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8