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

• ChemBase ID: 550415
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: n1(c(nnc1C1CCN(CC2CCC2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C19H33N5O/c1-22-18(14-24-11-7-17(25)8-12-24)20-21-19(22)16-5-9-23(10-6-16)13-15-3-2-4-15/h15-17,25H,2-14H2,1H3
• InChIKey: RPPLGILWAQVEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[1-(cyclobutylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({5-[1-(cyclobutylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• Synonyms: 1-({5-[1-(cyclobutylmethyl)piperidin-4-yl]-4-methyl-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): -4.0528774
• LogD (pH = 7.4): -1.7805294
• Log P: 0.28545952
• Molar Refractivity: 102.4297 cm^3
• Polarizability: 38.895206 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -1.67
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5