N-(1-propylpiperidin-3-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 624026
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: n1(nccc1)c1ccc(N2CCC(NC3CN(CCC3)CCC)CC2)cc1
• Canonical SMILES: CCCN1CCCC(C1)NC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H33N5/c1-2-13-25-14-3-5-20(18-25)24-19-10-16-26(17-11-19)21-6-8-22(9-7-21)27-15-4-12-23-27/h4,6-9,12,15,19-20,24H,2-3,5,10-11,13-14,16-18H2,1H3
• InChIKey: OXCFBBVJIHUYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-propylpiperidin-3-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(1-propylpiperidin-3-yl)-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: 1-propyl-N-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6088468
• LogD (pH = 7.4): 0.3758407
• Log P: 3.1744058
• Molar Refractivity: 113.5076 cm^3
• Polarizability: 44.119427 Å^3
• Polar Surface Area: 36.33 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: 4.08
• LOG S: -4.36
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 7