1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 731753
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N1(CC(O)(CO)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C17H23NO3/c19-11-2-1-4-15-5-7-16(8-6-15)12-18-10-3-9-17(21,13-18)14-20/h5-8,19-21H,2-3,9-14H2
• InChIKey: WCGSFOPZNMYZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-3-(hydroxymethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.4889 cm^3
• Polarizability: 32.12857 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.571096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9536667
• LogD (pH = 7.4): -0.20185335
• Log P: 0.91892725

供应商提供(Chembridge)

• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -1.15