1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 368287
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-26-15-17(13-24-26)16-27-12-6-5-9-20(27)22(28)25-18-10-11-21(23-14-18)29-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,20H,5-6,9,12,16H2,1H3,(H,25,28)
• InChIKey: VWRNRCAIDVAFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1046157
• LogD (pH = 7.4): 3.1362624
• Log P: 3.1941826
• Molar Refractivity: 124.1507 cm^3
• Polarizability: 42.805973 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -4.2
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6