1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 567887
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c(n(nc1)CCC)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-3-14-30-19(2)20(16-27-30)18-29-15-8-7-11-23(29)25(31)28-21-12-13-24(26-17-21)32-22-9-5-4-6-10-22/h4-6,9-10,12-13,16-17,23H,3,7-8,11,14-15,18H2,1-2H3,(H,28,31)
• InChIKey: FVACGAXIOCHVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.95
• LOG S: -5.46
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 138.573 cm^3
• Polarizability: 48.252266 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.361526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0280755
• LogD (pH = 7.4): 4.190351
• Log P: 4.273074