N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 570933
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: n1c(oc(c1CNC(=O)C1CN(c2ncccc2)CCC1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C1CCCN(C1)c1ccccn1)C)C
• InChI: InChI=1S/C27H33N5O3/c1-18(2)14-25(33)30-22-10-6-8-20(15-22)27-31-23(19(3)35-27)16-29-26(34)21-9-7-13-32(17-21)24-11-4-5-12-28-24/h4-6,8,10-12,15,18,21H,7,9,13-14,16-17H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: JSABVZKEIDQIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.866102
• LogD (pH = 7.4): 3.7021441
• Log P: 3.7458284
• Molar Refractivity: 147.2806 cm^3
• Polarizability: 51.956497 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.59
• LOG S: -7.43
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7