5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-methoxypyridine

• ChemBase ID: 420086
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O/c1-23-17-5-2-13(10-18-17)11-21-8-6-15(7-9-21)22-12-16(19-20-22)14-3-4-14/h2,5,10,12,14-15H,3-4,6-9,11H2,1H3
• InChIKey: ZIGLCZYQKQGZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-methoxypyridine
• IUPAC Traditional name: 5-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-methoxypyridine
• Synonyms: 5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42823878
• LogD (pH = 7.4): 1.3141717
• Log P: 1.9017895
• Molar Refractivity: 99.9926 cm^3
• Polarizability: 33.961407 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: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -1.63
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5