1-(dimethyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 718163
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-12-15(24-13(2)19-12)16(21)20-10-8-18(9-11-20,17(22)23)25-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,22,23)
• InChIKey: MECIIVJPUWOHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7108066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.042556
• LogD (pH = 7.4): -2.5552204
• Log P: 0.7459073
• Molar Refractivity: 88.6575 cm^3
• Polarizability: 33.8764 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.13
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4