2-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 640244
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H22N4O2/c23-9-5-16-13-22(20-19-16)17-3-7-21(8-4-17)12-14-1-2-18-15(11-14)6-10-24-18/h1-2,6,10-11,13,17,23H,3-5,7-9,12H2
• InChIKey: IYITXNKRZKAKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 2-{1-[1-(1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3588878
• LogD (pH = 7.4): 0.3989269
• Log P: 1.4817675
• Molar Refractivity: 103.2163 cm^3
• Polarizability: 36.21545 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: 0.84
• LOG S: -1.29
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5