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

• ChemBase ID: 789236
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H30N6O/c1-15-13-17(3-8-21-15)26-11-4-16(5-12-26)20-23-22-19(24(20)2)14-25-9-6-18(27)7-10-25/h3,8,13,16,18,27H,4-7,9-12,14H2,1-2H3
• InChIKey: PJUOJZUGCSIXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5792947
• LogD (pH = 7.4): -1.4363784
• Log P: -0.13486849
• Molar Refractivity: 108.8198 cm^3
• Polarizability: 40.48942 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -1.36
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4