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

• ChemBase ID: 324192
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nnn(c1)CC1CCN(Cc2cocc2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)CC1CCN(CC1)Cc1cocc1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-20(18-4-2-1-3-5-18)19-14-24(22-21-19)13-16-6-9-23(10-7-16)12-17-8-11-26-15-17/h1-5,8,11,14-16,20,25H,6-7,9-10,12-13H2
• InChIKey: FCURZRIVSWRNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1814181
• LogD (pH = 7.4): 1.5819472
• Log P: 2.6229072
• Molar Refractivity: 111.3651 cm^3
• Polarizability: 38.367752 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -1.98
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 6