N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide

• ChemBase ID: 481133
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1scnc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cncs1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(19-8-4-5-11-25(19)14-18-13-22-15-28-18)24-16-9-10-20(23-12-16)27-17-6-2-1-3-7-17/h1-3,6-7,9-10,12-13,15,19H,4-5,8,11,14H2,(H,24,26)
• InChIKey: FVBWNYNIVOLJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
• Synonyms: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.66464
• LogD (pH = 7.4): 3.521696
• Log P: 3.5575547
• Molar Refractivity: 110.2398 cm^3
• Polarizability: 42.018097 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: 1.77
• LOG S: -3.59
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6