1-[4-(furan-2-yl)phenyl]-N-[3-(1H-imidazol-1-yl)propyl]piperidin-4-amine

• ChemBase ID: 786795
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(c2ccc(c3occc3)cc2)CCC(CC1)NCCCn1cncc1
• Canonical SMILES: C(NC1CCN(CC1)c1ccc(cc1)c1ccco1)CCn1cncc1
• InChI: InChI=1S/C21H26N4O/c1-3-21(26-16-1)18-4-6-20(7-5-18)25-13-8-19(9-14-25)23-10-2-12-24-15-11-22-17-24/h1,3-7,11,15-17,19,23H,2,8-10,12-14H2
• InChIKey: BKWAJICXUDQSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)phenyl]-N-[3-(1H-imidazol-1-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(furan-2-yl)phenyl]-N-[3-(imidazol-1-yl)propyl]piperidin-4-amine
• Synonyms: 1-[4-(2-furyl)phenyl]-N-[3-(1H-imidazol-1-yl)propyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3680423
• LogD (pH = 7.4): -0.48435786
• Log P: 2.3994064
• Molar Refractivity: 104.976 cm^3
• Polarizability: 41.1681 Å^3
• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.52
• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 7