3-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase ID: 517912
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2OCCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)N1CCCO1
• InChI: InChI=1S/C21H23N3O4/c25-20(17-3-1-10-22-15-17)23-12-8-19(9-13-23)28-18-6-4-16(5-7-18)21(26)24-11-2-14-27-24/h1,3-7,10,15,19H,2,8-9,11-14H2
• InChIKey: ZHENCAKWNNZLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• Synonyms: 3-({4-[4-(2-isoxazolidinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0383615
• LogD (pH = 7.4): 1.0432445
• Log P: 1.0433072
• Molar Refractivity: 103.8755 cm^3
• Polarizability: 39.363335 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -3.21
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4