1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one

• ChemBase ID: 501767
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: N1(C(=O)CCC)CCC(N2CCC3(CC2)CCOCC3)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H32N2O2/c1-2-3-17(21)20-10-4-16(5-11-20)19-12-6-18(7-13-19)8-14-22-15-9-18/h16H,2-15H2,1H3
• InChIKey: FSAWREGIMDMHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one
• Synonyms: 9-(1-butyrylpiperidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2240362
• LogD (pH = 7.4): -1.1050987
• Log P: 1.2038904
• Molar Refractivity: 89.6533 cm^3
• Polarizability: 35.121487 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.13
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3