1-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}piperidin-4-amine

• ChemBase ID: 555197
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1(nccc1)c1ccc(N2CCC(N3CCC(CC3)N)CC2)cc1
• Canonical SMILES: NC1CCN(CC1)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H27N5/c20-16-6-12-22(13-7-16)18-8-14-23(15-9-18)17-2-4-19(5-3-17)24-11-1-10-21-24/h1-5,10-11,16,18H,6-9,12-15,20H2
• InChIKey: FEHDWVKUZUGFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-{1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}piperidin-4-amine
• Synonyms: 1'-[4-(1H-pyrazol-1-yl)phenyl]-1,4'-bipiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6383233
• LogD (pH = 7.4): -2.5506792
• Log P: 1.4050921
• Molar Refractivity: 99.6812 cm^3
• Polarizability: 38.581493 Å^3
• Polar Surface Area: 50.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.95
• Polar Surface Area: 50.32 Å^2
• Rotatable Bonds: 3