3-(6-chloropyridin-3-yl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase ID: 852207
• Molecular Formular: C14H21ClN4O2
• Molecular Mass: 312.79514
• Monoisotopic Mass: 312.13530361
• SMILES: C(=O)(Nc1cnc(Cl)cc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H21ClN4O2/c15-13-4-3-12(8-17-13)18-14(21)16-5-7-19-6-1-2-11(9-19)10-20/h3-4,8,11,20H,1-2,5-7,9-10H2,(H2,16,18,21)
• InChIKey: OVLQYAVWMSTPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridin-3-yl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC Traditional name: 3-(6-chloropyridin-3-yl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• Synonyms: N-(6-chloropyridin-3-yl)-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0932589
• LogD (pH = 7.4): -0.3191293
• Log P: 0.5464977
• Molar Refractivity: 84.6662 cm^3
• Polarizability: 31.728064 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.66
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5