2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol

• ChemBase ID: 697693
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C(=O)(N1CCN(Cc2cc(c3nc(OC)ccc3)ccc2O)CC1)c1occc1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCN(CC1)C(=O)c1ccco1)O
• InChI: InChI=1S/C22H23N3O4/c1-28-21-6-2-4-18(23-21)16-7-8-19(26)17(14-16)15-24-9-11-25(12-10-24)22(27)20-5-3-13-29-20/h2-8,13-14,26H,9-12,15H2,1H3
• InChIKey: UQUYNEAJULLUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol
• IUPAC Traditional name: 2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-{[4-(2-furoyl)-1-piperazinyl]methyl}-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2915412
• LogD (pH = 7.4): 2.6161463
• Log P: 2.6019785
• Molar Refractivity: 109.3483 cm^3
• Polarizability: 42.79967 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -3.66
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4