N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 700743
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(16-7-11-25(12-8-16)15-20-23-10-13-28-20)24-17-3-5-18(6-4-17)27-19-2-1-9-22-14-19/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,26)
• InChIKey: XVCIOMYGHCUZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(3-pyridinyloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.707913
• LogD (pH = 7.4): 2.2316554
• Log P: 2.436629
• Molar Refractivity: 109.8792 cm^3
• Polarizability: 42.014565 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.56
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6