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

• ChemBase ID: 550050
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(CC(C(=O)NCc2cn(nc2)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1cnn(c1)C
• InChI: InChI=1S/C16H21N5O/c1-20-11-13(10-19-20)9-18-16(22)14-5-4-8-21(12-14)15-6-2-3-7-17-15/h2-3,6-7,10-11,14H,4-5,8-9,12H2,1H3,(H,18,22)
• InChIKey: MAGKAZFMKNXJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3763571
• LogD (pH = 7.4): 1.212475
• Log P: 1.2561595
• Molar Refractivity: 97.106 cm^3
• Polarizability: 32.105606 Å^3
• Polar Surface Area: 63.05 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: 1.07
• LOG S: -4.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4