4-benzyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 431349
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C(=O)N2CCC(Cc3ccccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-2-6-17-14-18(21-20-17)19(23)22-11-9-16(10-12-22)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,20,21)
• InChIKey: RFXWSIXPFMFEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-benzyl-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• Synonyms: 4-benzyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7691145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.487511
• LogD (pH = 7.4): 3.4858472
• Log P: 3.4876559
• Molar Refractivity: 93.7007 cm^3
• Polarizability: 35.259758 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.72
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5