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

• ChemBase ID: 400727
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-24-20(16-25-10-3-2-4-11-25)22-23-21(24)18-8-6-12-26(15-18)14-17-7-5-9-19(27)13-17/h5,7,9,13,18,27H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: ILXIXKBUULCNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.475579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.077416
• LogD (pH = 7.4): 0.9869418
• Log P: 1.9168078
• Molar Refractivity: 110.7439 cm^3
• Polarizability: 41.833927 Å^3
• Polar Surface Area: 57.42 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: 2.28
• LOG S: -2.25
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5