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

• ChemBase ID: 539298
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2cc(ncc2)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1ccnc(c1)C
• InChI: InChI=1S/C20H30N6O/c1-15-12-17(5-8-21-15)26-9-3-4-16(13-26)20-23-22-19(24(20)2)14-25-10-6-18(27)7-11-25/h5,8,12,16,18,27H,3-4,6-7,9-11,13-14H2,1-2H3
• InChIKey: CZAPEMXAPNDTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-3-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-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• Synonyms: 1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-3-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): -2.417842
• LogD (pH = 7.4): -1.2787158
• Log P: 0.021038977
• Molar Refractivity: 108.6658 cm^3
• Polarizability: 40.489094 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: 0.58
• LOG S: -1.39
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4