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

• ChemBase ID: 512983
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N6O/c1-24-19(15-26-11-6-18(27)7-12-26)22-23-20(24)17-4-9-25(10-5-17)14-16-3-2-8-21-13-16/h2-3,8,13,17-18,27H,4-7,9-12,14-15H2,1H3
• InChIKey: UGXJBDBCYBGPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({4-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• Synonyms: 1-({4-methyl-5-[1-(pyridin-3-ylmethyl)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): -4.01213
• LogD (pH = 7.4): -1.3072758
• Log P: -0.43288574
• Molar Refractivity: 108.3424 cm^3
• Polarizability: 40.950264 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -0.55
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5