1-[(4-chlorophenyl)methyl]-N-(1-propylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 527242
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-2-9-23-10-7-16(8-11-23)20-18(25)17-13-24(22-21-17)12-14-3-5-15(19)6-4-14/h3-6,13,16H,2,7-12H2,1H3,(H,20,25)
• InChIKey: HAPZZHDHITXFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48466173
• LogD (pH = 7.4): 1.1098542
• Log P: 2.715051
• Molar Refractivity: 111.0626 cm^3
• Polarizability: 37.86659 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.26
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4