1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 790632
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-14(2)19-12-20(28-23-19)22(26)24-10-6-8-17(13-24)21(25)16-7-5-9-18(11-16)27-15(3)4/h5,7,9,11-12,14-15,17H,6,8,10,13H2,1-4H3
• InChIKey: PPIXSLKGJFDZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241556
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5296452
• LogD (pH = 7.4): 3.529646
• Log P: 3.529646
• Molar Refractivity: 107.7178 cm^3
• Polarizability: 40.78185 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -4.71
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 4