4-(3-benzyl-1H-pyrazol-5-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine

• ChemBase ID: 589353
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-21(19-15-22(19)9-4-10-22)25-11-7-17(8-12-25)20-14-18(23-24-20)13-16-5-2-1-3-6-16/h1-3,5-6,14,17,19H,4,7-13,15H2,(H,23,24)
• InChIKey: HWIWVSBNJPHFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1474187
• LogD (pH = 7.4): 3.1478934
• Log P: 3.1478996
• Molar Refractivity: 103.2219 cm^3
• Polarizability: 39.612583 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4