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

• ChemBase ID: 339768
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(nnn(c1)C1CCN(Cc2cscc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cscc1)CC
• InChI: InChI=1S/C17H25N5OS/c1-3-21(4-2)17(23)16-12-22(19-18-16)15-5-8-20(9-6-15)11-14-7-10-24-13-14/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3
• InChIKey: OHEULRRDMKMWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80072814
• LogD (pH = 7.4): 0.9686422
• Log P: 1.9494098
• Molar Refractivity: 108.4849 cm^3
• Polarizability: 36.499752 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: 2.6
• LOG S: -2.59
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4