3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 578031
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N[C@H]2CNCCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H22N6O/c1-2-14-20-15(22-21-14)11-5-3-6-12(9-11)18-16(23)19-13-7-4-8-17-10-13/h3,5-6,9,13,17H,2,4,7-8,10H2,1H3,(H2,18,19,23)(H,20,21,22)/t13-/m1/s1
• InChIKey: SMZJYFKOAYUIEY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[(3R)-piperidin-3-yl]urea
• IUPAC Traditional name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[(3R)-piperidin-3-yl]urea
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[(3R)-piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452251
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.204876
• LogD (pH = 7.4): -1.1227711
• Log P: 0.7214976
• Molar Refractivity: 101.7702 cm^3
• Polarizability: 34.31352 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.64
• LOG S: -2.04
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 4