3-(4-benzyl-1H-pyrazol-5-yl)-1-(2-methylfuran-3-carbonyl)piperidine

• ChemBase ID: 476007
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-19(9-11-26-15)21(25)24-10-5-8-17(14-24)20-18(13-22-23-20)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,13,17H,5,8,10,12,14H2,1H3,(H,22,23)
• InChIKey: YFKYXTOHNHLNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(2-methylfuran-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(2-methylfuran-3-carbonyl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(2-methyl-3-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1616962
• LogD (pH = 7.4): 3.161815
• Log P: 3.1618164
• Molar Refractivity: 102.6588 cm^3
• Polarizability: 38.031353 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.6
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4