N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 817492
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(nccc1)c1ccc(N2CCC(NC(CCn3nccc3)C)CC2)cc1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)n1cccn1)CCn1cccn1
• InChI: InChI=1S/C21H28N6/c1-18(8-17-26-13-2-11-22-26)24-19-9-15-25(16-10-19)20-4-6-21(7-5-20)27-14-3-12-23-27/h2-7,11-14,18-19,24H,8-10,15-17H2,1H3
• InChIKey: FWJNVEXDAGQIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)butan-2-yl]-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84132504
• LogD (pH = 7.4): -0.35037386
• Log P: 2.516982
• Molar Refractivity: 121.2813 cm^3
• Polarizability: 42.25045 Å^3
• Polar Surface Area: 50.91 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: 2.94
• LOG S: -3.36
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 8