N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase ID: 783071
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(ncc(c1)CNC(=O)C1CN(CCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-9-5-6-15(13-21)18(23)19-10-14-11-20-22(12-14)16-7-3-4-8-17(16)24-2/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3,(H,19,23)
• InChIKey: XUSCCNCISXKELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7754577
• LogD (pH = 7.4): -0.25117564
• Log P: 1.4885414
• Molar Refractivity: 94.3724 cm^3
• Polarizability: 36.66122 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4