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

• ChemBase ID: 685907
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: n1(ncc(c1)CN1CC(CCC1)CCCOC)c1cc(ccc1)C
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N3O/c1-17-6-3-9-20(12-17)23-16-19(13-21-23)15-22-10-4-7-18(14-22)8-5-11-24-2/h3,6,9,12-13,16,18H,4-5,7-8,10-11,14-15H2,1-2H3
• InChIKey: CVHRZRGYQDJBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7742951
• LogD (pH = 7.4): 2.4684303
• Log P: 3.8248067
• Molar Refractivity: 100.4991 cm^3
• Polarizability: 39.104706 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -3.4
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7