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

• ChemBase ID: 652482
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ncon1
• Canonical SMILES: O=C(C1CCCCN1Cc1nocn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-20(17-8-4-5-11-25(17)13-18-22-14-27-24-18)23-15-9-10-19(21-12-15)28-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,17H,4-5,8,11,13H2,(H,23,26)
• InChIKey: DIYMUUWWPJZTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9571104
• LogD (pH = 7.4): 2.9980447
• Log P: 2.9985971
• Molar Refractivity: 105.3741 cm^3
• Polarizability: 39.36988 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -3.47
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6