4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 636490
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(OC)ccc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H25N5O3/c1-25-13-16-12-23(21-20-16)11-14-6-8-22(9-7-14)18(24)19-15-4-3-5-17(10-15)26-2/h3-5,10,12,14H,6-9,11,13H2,1-2H3,(H,19,24)
• InChIKey: JHKPETXEKOOCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4418066
• LogD (pH = 7.4): 1.4418066
• Log P: 1.4418076
• Molar Refractivity: 110.4986 cm^3
• Polarizability: 37.19503 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.25
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6