4-methoxy-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine

• ChemBase ID: 540411
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-12-6-9-19(24)17-15-18(23-22-17)20(26)25-13-10-21(27-2,11-14-25)16-7-4-3-5-8-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CDVKYSCKFNOWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine
• IUPAC Traditional name: 4-methoxy-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-phenylpiperidine
• Synonyms: 4-methoxy-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3480625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3614175
• LogD (pH = 7.4): 2.3567405
• Log P: 2.3614883
• Molar Refractivity: 105.7696 cm^3
• Polarizability: 40.993305 Å^3
• Polar Surface Area: 63.15 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: 1.38
• LOG S: -3.04
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4