4-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridine

• ChemBase ID: 515289
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1nc(cn1CC1CN(c2cc(ncc2)C)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-13-8-16(5-6-17-13)20-7-3-4-14(9-20)10-21-11-15(12-22-2)18-19-21/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3
• InChIKey: QAMXNGHIWFIXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridine
• IUPAC Traditional name: 4-(3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridine
• Synonyms: 4-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1367123
• LogD (pH = 7.4): 0.056569096
• Log P: 1.3112602
• Molar Refractivity: 97.4667 cm^3
• Polarizability: 32.472874 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.76
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5