1-[1-(4-chlorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 332538
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: c1(nnn(c1)C1CN(C(=O)c2ccc(cc2)Cl)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-27-10-8-20-17(25)16-12-24(22-21-16)15-3-2-9-23(11-15)18(26)13-4-6-14(19)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,25)
• InChIKey: CXYGXPYWOPMKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-chlorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(4-chlorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(4-chlorobenzoyl)-3-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.78
• LOG S: -5.03
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 112.9418 cm^3
• Polarizability: 38.207474 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.693323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6027433
• LogD (pH = 7.4): 1.6027242
• Log P: 1.6027437