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

• ChemBase ID: 787343
• Molecular Formular: C18H26N6O3S
• Molecular Mass: 406.50244
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[2-({1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-{2-[({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3550406
• LogD (pH = 7.4): 0.37909362
• Log P: 1.5889877
• Molar Refractivity: 117.3319 cm^3
• Polarizability: 40.163113 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.71
• LOG S: -4.45
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8