2-[4-(piperidin-3-yl)benzoyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase ID: 649260
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)CC2(CCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C21H30N2O2/c24-20(23-12-2-8-21(16-23)9-13-25-14-10-21)18-6-4-17(5-7-18)19-3-1-11-22-15-19/h4-7,19,22H,1-3,8-16H2
• InChIKey: YBHJUYWYTMIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-3-yl)benzoyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC Traditional name: 2-[4-(piperidin-3-yl)benzoyl]-9-oxa-2-azaspiro[5.5]undecane
• Synonyms: 2-(4-piperidin-3-ylbenzoyl)-9-oxa-2-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99324316
• LogD (pH = 7.4): -0.28105047
• Log P: 2.2250803
• Molar Refractivity: 100.8348 cm^3
• Polarizability: 38.894436 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2