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

• ChemBase ID: 355819
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C
• InChI: InChI=1S/C15H27N5O/c1-18-7-3-4-12(10-18)15-17-16-14(19(15)2)11-20-8-5-13(21)6-9-20/h12-13,21H,3-11H2,1-2H3
• InChIKey: IXCVCEKCKPGNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5674906
• LogD (pH = 7.4): -1.8891938
• Log P: -0.78377897
• Molar Refractivity: 85.7327 cm^3
• Polarizability: 32.260918 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -0.07
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 3