4-(3-methoxypropyl)-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 460577
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C23H29N3O/c1-27-15-5-6-18-11-13-26(14-12-18)17-20-16-24-25-23(20)22-10-4-8-19-7-2-3-9-21(19)22/h2-4,7-10,16,18H,5-6,11-15,17H2,1H3,(H,24,25)
• InChIKey: VCBZJHUDLLSKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropyl)-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 4-(3-methoxypropyl)-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 4-(3-methoxypropyl)-1-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1433455
• LogD (pH = 7.4): 2.5609138
• Log P: 4.4743495
• Molar Refractivity: 112.075 cm^3
• Polarizability: 45.640533 Å^3
• Polar Surface Area: 41.15 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: 4.41
• LOG S: -4.39
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6