1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 316836
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1[nH]nc(c1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1[nH]nc(c1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-16-13-18(26-25-16)15-27-12-3-2-6-21(27)22(28)24-17-7-9-19(10-8-17)29-20-5-4-11-23-14-20/h4-5,7-11,13-14,21H,2-3,6,12,15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: AVYBYZLSAPVTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5850147
• LogD (pH = 7.4): 2.490761
• Log P: 2.5274203
• Molar Refractivity: 113.0902 cm^3
• Polarizability: 42.80265 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.1
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6