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

• ChemBase ID: 603891
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-26-14-17(12-24-26)15-27-11-5-6-18(16-27)22(28)25-20-8-2-3-9-21(20)29-19-7-4-10-23-13-19/h2-4,7-10,12-14,18H,5-6,11,15-16H2,1H3,(H,25,28)
• InChIKey: SLIWKCDBIXQTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41569126
• LogD (pH = 7.4): 1.4040215
• Log P: 2.2884374
• Molar Refractivity: 124.0932 cm^3
• Polarizability: 42.8035 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: 1.94
• LOG S: -3.9
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6