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

• ChemBase ID: 740871
• Molecular Formular: C18H24ClN7O
• Molecular Mass: 389.88246
• Monoisotopic Mass: 389.1730861
• SMILES: n1nc(cn1CC1CCN(c2ncccc2Cl)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C18H24ClN7O/c19-16-2-1-5-21-18(16)25-7-3-14(4-8-25)10-26-12-15(22-23-26)11-24-9-6-20-17(27)13-24/h1-2,5,12,14H,3-4,6-11,13H2,(H,20,27)
• InChIKey: SCFMZHKLTPZROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612309
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0308989
• LogD (pH = 7.4): 1.1243724
• Log P: 1.1256474
• Molar Refractivity: 115.9024 cm^3
• Polarizability: 39.487324 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.33
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5