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

• ChemBase ID: 606585
• Molecular Formular: C15H18ClN5O
• Molecular Mass: 319.78932
• Monoisotopic Mass: 319.1199879
• SMILES: c1(ncn[nH]1)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H18ClN5O/c16-12-5-3-11(4-6-12)8-21-7-1-2-13(9-21)19-15(22)14-17-10-18-20-14/h3-6,10,13H,1-2,7-9H2,(H,19,22)(H,17,18,20)
• InChIKey: IKTMTKXJUMBEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.992725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30514586
• LogD (pH = 7.4): 0.6103114
• Log P: 0.7235824
• Molar Refractivity: 87.0195 cm^3
• Polarizability: 32.437096 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.75
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4