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

• ChemBase ID: 833786
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-11-23-14-19(16(2)21-23)20(24)22-12-9-18(10-13-22)25-15-17-7-5-4-6-8-17/h4-8,14,18H,3,9-13,15H2,1-2H3
• InChIKey: WZKVYNBHPBQLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.395324
• LogD (pH = 7.4): 2.3954563
• Log P: 2.395458
• Molar Refractivity: 110.7854 cm^3
• Polarizability: 37.782047 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.88
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6