1-(2-methylbutyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 568000
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: c1(c(C2CN(CC(CC)C)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: CCC(CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N3/c1-4-15(2)13-23-10-6-9-18(14-23)20-19(12-21-22-20)17-8-5-7-16(3)11-17/h5,7-8,11-12,15,18H,4,6,9-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: SWUDAORZJLYOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbutyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2-methylbutyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-methylbutyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0296198
• LogD (pH = 7.4): 1.8512816
• Log P: 4.4986653
• Molar Refractivity: 98.8394 cm^3
• Polarizability: 39.083527 Å^3
• Polar Surface Area: 31.92 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: 4.88
• LOG S: -5.25
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4