2-methoxy-4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 613046
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-19-12-16(9-10-22-19)21(26)25-11-5-8-17(14-25)20-18(13-23-24-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,23,24)
• InChIKey: WHIYJQWSKQPPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-methoxy-4-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-methoxy-4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5964634
• LogD (pH = 7.4): 2.5965536
• Log P: 2.5965548
• Molar Refractivity: 105.0145 cm^3
• Polarizability: 40.615776 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.44
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4