1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 579959
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(18-14-24(22-21-18)16-7-2-1-3-8-16)20-15-6-4-10-23(12-15)13-17-9-5-11-26-17/h1-3,5,7-9,11,14-15H,4,6,10,12-13H2,(H,20,25)
• InChIKey: HDHHHLPMQBAIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-[1-(2-thienylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.735475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0724925
• LogD (pH = 7.4): 2.7796004
• Log P: 3.2599187
• Molar Refractivity: 103.1126 cm^3
• Polarizability: 39.461216 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.8
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5