1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 749147
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCn1ncnc1)CC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)10-15(21)14-5-8-19(9-6-14)16(22)4-3-7-20-12-17-11-18-20/h11-15,21H,3-10H2,1-2H3
• InChIKey: GORQKEYBNUVEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 3-methyl-1-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80775326
• LogD (pH = 7.4): 0.80799544
• Log P: 0.80799854
• Molar Refractivity: 97.9248 cm^3
• Polarizability: 33.15137 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.1
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7