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

• ChemBase ID: 471815
• Molecular Formular: C22H26ClN5O3
• Molecular Mass: 443.92654
• Monoisotopic Mass: 443.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)c2ccc(cc2)Cl)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H26ClN5O3/c1-26(12-13-29)22(30)20-15-28(25-24-20)18-8-10-27(11-9-18)14-19-6-7-21(31-19)16-2-4-17(23)5-3-16/h2-7,15,18,29H,8-14H2,1H3
• InChIKey: MALQUMGTEKTHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83621633
• LogD (pH = 7.4): 0.9228769
• Log P: 1.9967679
• Molar Refractivity: 130.3836 cm^3
• Polarizability: 46.305058 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.59
• LOG S: -4.53
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7