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

• ChemBase ID: 565979
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1n(cc(n1)COC)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)Cc1ccnc(c1)O
• InChI: InChI=1S/C15H21N5O2/c1-22-11-13-10-20(18-17-13)14-3-6-19(7-4-14)9-12-2-5-16-15(21)8-12/h2,5,8,10,14H,3-4,6-7,9,11H2,1H3,(H,16,21)
• InChIKey: AUFNYAFVUOHDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3097651
• LogD (pH = 7.4): 0.3732826
• Log P: 0.8019777
• Molar Refractivity: 94.5645 cm^3
• Polarizability: 31.71934 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -1.61
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5