(1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 581950
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(CC2)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-14-18-13-23(21-20-18)12-15-7-9-22(10-8-15)19-6-5-16-3-1-2-4-17(16)11-19/h1-4,13,15,19,24H,5-12,14H2
• InChIKey: UUTPONQMLZFPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0582453
• LogD (pH = 7.4): 0.010284688
• Log P: 2.3791175
• Molar Refractivity: 106.8296 cm^3
• Polarizability: 36.55815 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -1.76
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4