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

• ChemBase ID: 633678
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(c2cc(c3occc3)ccc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: C(Cn1cccn1)NC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H24N4O/c1-4-17(20-6-2-15-25-20)16-19(5-1)23-12-7-18(8-13-23)21-10-14-24-11-3-9-22-24/h1-6,9,11,15-16,18,21H,7-8,10,12-14H2
• InChIKey: SZVFNHFYRJCRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55406505
• LogD (pH = 7.4): 0.2903572
• Log P: 2.6621008
• Molar Refractivity: 111.1625 cm^3
• Polarizability: 39.320324 Å^3
• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.53
• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 6