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

• ChemBase ID: 855231
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)C2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)C1CCCCO1
• InChI: InChI=1S/C21H27N3O2/c25-21(20-8-4-5-13-26-20)24-11-9-17(10-12-24)19-15-18(22-23-19)14-16-6-2-1-3-7-16/h1-3,6-7,15,17,20H,4-5,8-14H2,(H,22,23)
• InChIKey: XNIWDMJUYLUTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(oxane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(oxane-2-carbonyl)piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6879156
• LogD (pH = 7.4): 2.6883893
• Log P: 2.6883953
• Molar Refractivity: 102.3409 cm^3
• Polarizability: 39.188343 Å^3
• Polar Surface Area: 58.22 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: 2.6
• LOG S: -4.0
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4