1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 541521
• Molecular Formular: C22H26ClN5O3
• Molecular Mass: 443.92654
• Monoisotopic Mass: 443.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN5O3/c23-17-4-1-3-16(13-17)21-6-5-19(31-21)14-27-10-7-18(8-11-27)28-15-20(25-26-28)22(30)24-9-2-12-29/h1,3-6,13,15,18,29H,2,7-12,14H2,(H,24,30)
• InChIKey: RGRRVJFBNXCMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8330514
• Molar Refractivity: 130.3523 cm^3
• Polarizability: 46.305054 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.724429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.987597
• LogD (pH = 7.4): 0.77341616

供应商提供(Chembridge)

• Log P: 3.9
• LOG S: -5.55
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 2