1-[(3R,4R)-4-{4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine

• ChemBase ID: 769692
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nnc(c1)c1c(c2occc2)cccc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1n1nnc(c1)c1ccccc1c1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-4-10-24(11-5-1)19-14-26-15-20(19)25-13-18(22-23-25)16-7-2-3-8-17(16)21-9-6-12-27-21/h2-3,6-9,12-13,19-20H,1,4-5,10-11,14-15H2/t19-,20-/m0/s1
• InChIKey: QOGUKSQVEZZCCM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-{4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine
• IUPAC Traditional name: 1-[(3R,4R)-4-{4-[2-(furan-2-yl)phenyl]-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine
• Synonyms: 1-((3R*,4R*)-4-{4-[2-(2-furyl)phenyl]-1H-1,2,3-triazol-1-yl}tetrahydrofuran-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56603813
• LogD (pH = 7.4): 2.2938097
• Log P: 3.530822
• Molar Refractivity: 114.1857 cm^3
• Polarizability: 42.316704 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -4.09
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4