4-{[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol

• ChemBase ID: 642978
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: Oc1nccc(c1)CN1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c26-20-13-17(6-9-21-20)14-24-10-7-19(8-11-24)25-15-18(22-23-25)12-16-4-2-1-3-5-16/h1-6,9,13,15,19H,7-8,10-12,14H2,(H,21,26)
• InChIKey: DQJPNMVTCAAZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• IUPAC Traditional name: 4-{[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• Synonyms: 4-{[4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6470878
• LogD (pH = 7.4): 2.3469043
• Log P: 2.810439
• Molar Refractivity: 112.833 cm^3
• Polarizability: 38.682472 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.4
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5