[(1-{[1-(6-chloropyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 404957
• Molecular Formular: C15H20ClN7O
• Molecular Mass: 349.8186
• Monoisotopic Mass: 349.14178598
• SMILES: n1nc(cn1CC1CN(c2nc(Cl)ccc2)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)c1cccc(n1)Cl
• InChI: InChI=1S/C15H20ClN7O/c16-13-4-1-5-14(19-13)22-6-2-3-11(8-22)9-23-10-12(20-21-23)7-18-15(17)24/h1,4-5,10-11H,2-3,6-9H2,(H3,17,18,24)
• InChIKey: IZEUGVLAUMKGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{[1-(6-chloropyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{[1-(6-chloropyridin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{[1-(6-chloropyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3334137
• LogD (pH = 7.4): 1.3338566
• Log P: 1.3338622
• Molar Refractivity: 104.0816 cm^3
• Polarizability: 34.378254 Å^3
• Polar Surface Area: 101.96 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: 0.71
• LOG S: -2.35
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5