1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 401474
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(nccc1)c1cc(CNC2CN(C3Cc4c(C3)cccc4)CCC2)ccc1
• Canonical SMILES: C1CC(NCc2cccc(c2)n2cccn2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-8-21-16-24(15-20(21)7-1)27-12-4-9-22(18-27)25-17-19-6-3-10-23(14-19)28-13-5-11-26-28/h1-3,5-8,10-11,13-14,22,24-25H,4,9,12,15-18H2
• InChIKey: RIWCCBYRIYBRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5968024
• LogD (pH = 7.4): 1.8805549
• Log P: 4.214412
• Molar Refractivity: 115.2454 cm^3
• Polarizability: 45.08954 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.92
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5