4-(benzyloxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 358196
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-6-18-17(13-20-21-18)19(23)22-11-9-16(10-12-22)24-14-15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12,14H2,1H3,(H,20,21)
• InChIKey: SCGXOHZDYPILOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(benzyloxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-(benzyloxy)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5374062
• LogD (pH = 7.4): 2.5375178
• Log P: 2.5375562
• Molar Refractivity: 95.5247 cm^3
• Polarizability: 36.021484 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.9
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6