2-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane

• ChemBase ID: 501500
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2OCCCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)N1CCCCO1
• InChI: InChI=1S/C22H25N3O4/c26-21(18-4-3-11-23-16-18)24-13-9-20(10-14-24)29-19-7-5-17(6-8-19)22(27)25-12-1-2-15-28-25/h3-8,11,16,20H,1-2,9-10,12-15H2
• InChIKey: ZMMOTDVREPOELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• IUPAC Traditional name: 2-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• Synonyms: 2-(4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5557243
• LogD (pH = 7.4): 1.5606072
• Log P: 1.5606699
• Molar Refractivity: 108.5201 cm^3
• Polarizability: 41.19864 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: 1.58
• LOG S: -3.48
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4