2-(furan-2-yl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 391473
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(ncc(CN2CCC(Oc3ccc(cc3)OC)CC2)cn1)c1occc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-25-17-4-6-18(7-5-17)27-19-8-10-24(11-9-19)15-16-13-22-21(23-14-16)20-3-2-12-26-20/h2-7,12-14,19H,8-11,15H2,1H3
• InChIKey: YZFSQSSMJZVFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(2-furyl)-5-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5969593
• LogD (pH = 7.4): 2.3189845
• Log P: 2.821494
• Molar Refractivity: 113.5144 cm^3
• Polarizability: 40.325638 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.8
• LOG S: -3.25
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6