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

• ChemBase ID: 335081
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(nnn(c1)CC1CCN(Cc2occc2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1ccco1)O
• InChI: InChI=1S/C15H22N4O2/c1-12(20)15-11-19(17-16-15)9-13-4-6-18(7-5-13)10-14-3-2-8-21-14/h2-3,8,11-13,20H,4-7,9-10H2,1H3
• InChIKey: PNYZJHAKGSBTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 1-(1-{[1-(2-furylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6638423
• LogD (pH = 7.4): 0.094237454
• Log P: 1.175243
• Molar Refractivity: 91.3786 cm^3
• Polarizability: 30.639984 Å^3
• Polar Surface Area: 67.32 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: 0.38
• LOG S: -0.64
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5