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

• ChemBase ID: 332112
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3/c1-15(2)10-12-23-11-4-5-18(14-23)20-19(13-21-22-20)17-8-6-16(3)7-9-17/h6-9,13,15,18H,4-5,10-12,14H2,1-3H3,(H,21,22)
• InChIKey: WJEDWCAIPBQFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9630895
• LogD (pH = 7.4): 1.8931936
• Log P: 4.4207115
• Molar Refractivity: 98.9164 cm^3
• Polarizability: 39.082462 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: -5.31
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4