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

• ChemBase ID: 770729
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(nnn(c1)C1CN(Cc2sccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccs1)CC
• InChI: InChI=1S/C17H25N5OS/c1-3-21(4-2)17(23)16-13-22(19-18-16)14-7-5-9-20(11-14)12-15-8-6-10-24-15/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3
• InChIKey: OMUXDFIEEMOVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18032731
• LogD (pH = 7.4): 1.5913179
• Log P: 2.5392523
• Molar Refractivity: 108.0482 cm^3
• Polarizability: 36.50229 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -2.57
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4