4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase ID: 818170
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)Nc2ccsc2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)Nc1cscc1
• InChI: InChI=1S/C14H19N5O2S/c1-21-9-12-8-19(17-16-12)13-2-5-18(6-3-13)14(20)15-11-4-7-22-10-11/h4,7-8,10,13H,2-3,5-6,9H2,1H3,(H,15,20)
• InChIKey: YHBAHEZSPVEYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-(thiophen-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-N-(thiophen-3-yl)piperidine-1-carboxamide
• Synonyms: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-3-thienyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.919319
• LogD (pH = 7.4): 0.91931534
• Log P: 0.91932005
• Molar Refractivity: 96.3232 cm^3
• Polarizability: 31.617752 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4