N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 702253
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(16-8-11-25(12-9-16)15-20-22-10-13-28-20)24-17-6-7-19(23-14-17)27-18-4-2-1-3-5-18/h1-7,10,13-14,16H,8-9,11-12,15H2,(H,24,26)
• InChIKey: IOTUUZHTBYAYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3775878
• LogD (pH = 7.4): 2.8374016
• Log P: 3.0310867
• Molar Refractivity: 110.1927 cm^3
• Polarizability: 42.019012 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: 2.78
• LOG S: -4.2
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6