5-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase ID: 493630
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)CCC(C(=O)N2OCCCC2)C1)Cc1ncccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)C(=O)N1CCCCO1
• InChI: InChI=1S/C16H21N3O3/c20-15-7-6-13(16(21)19-9-3-4-10-22-19)11-18(15)12-14-5-1-2-8-17-14/h1-2,5,8,13H,3-4,6-7,9-12H2
• InChIKey: QYBGWAWOYBHYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 5-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• Synonyms: 5-(1,2-oxazinan-2-ylcarbonyl)-1-(2-pyridinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23518363
• LogD (pH = 7.4): 0.25264236
• Log P: 0.2528699
• Molar Refractivity: 80.2818 cm^3
• Polarizability: 31.368612 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.2
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3