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

• ChemBase ID: 523017
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[({[3-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.327428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0226877
• LogD (pH = 7.4): 2.0227535
• Log P: 2.0227547
• Molar Refractivity: 100.5615 cm^3
• Polarizability: 39.14372 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5