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

• ChemBase ID: 746908
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1(nccc1)c1cc(N2CCC(CC2)NCCCc2ncccc2)ccc1
• Canonical SMILES: C(NC1CCN(CC1)c1cccc(c1)n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C22H27N5/c1-2-12-23-19(6-1)7-4-13-24-20-10-16-26(17-11-20)21-8-3-9-22(18-21)27-15-5-14-25-27/h1-3,5-6,8-9,12,14-15,18,20,24H,4,7,10-11,13,16-17H2
• InChIKey: JMUCNCRYDXEIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.04

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32330948
• LogD (pH = 7.4): 0.2533506
• Log P: 2.9248128
• Molar Refractivity: 110.3926 cm^3
• Polarizability: 42.73463 Å^3
• Polar Surface Area: 45.98 Å^2