2-(3-methoxypropyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 416897
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C17H31N3O/c1-14(2)11-15-12-16(19-18-15)13-20-9-5-4-7-17(20)8-6-10-21-3/h12,14,17H,4-11,13H2,1-3H3,(H,18,19)
• InChIKey: QUGFDOLXZQBDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• Synonyms: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6063692
• LogD (pH = 7.4): 2.3796318
• Log P: 3.1944501
• Molar Refractivity: 88.9549 cm^3
• Polarizability: 34.329594 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -2.96
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8