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

• ChemBase ID: 625343
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccs1
• InChI: InChI=1S/C15H21N5OS/c21-15(17-7-5-13-4-2-8-22-13)14-11-20(19-18-14)10-12-3-1-6-16-9-12/h2,4,8,11-12,16H,1,3,5-7,9-10H2,(H,17,21)
• InChIKey: CYNRDWPUAUBFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6786729
• LogD (pH = 7.4): -1.2069556
• Log P: 1.4036555
• Molar Refractivity: 98.165 cm^3
• Polarizability: 32.83347 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.12
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6