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

• ChemBase ID: 549189
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C20H31N7O/c1-25-18(14-27-11-6-17(28)7-12-27)23-24-20(25)15-4-9-26(10-5-15)13-16-3-2-8-22-19(16)21/h2-3,8,15,17,28H,4-7,9-14H2,1H3,(H2,21,22)
• InChIKey: UXXJVWIPKVWIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179249
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.182295
• LogD (pH = 7.4): -1.439909
• Log P: -0.66735417
• Molar Refractivity: 113.3563 cm^3
• Polarizability: 42.094845 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.53
• LOG S: -1.86
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5