4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 700430
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: C1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H27NO4/c1-15-5-4-6-17(13-15)25-16-7-11-22(12-8-16)20(24)18-14-19(23)26-21(18)9-2-3-10-21/h4-6,13,16,18H,2-3,7-12,14H2,1H3
• InChIKey: PLQQMKSKDJPQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6127157
• LogD (pH = 7.4): 2.612716
• Log P: 2.612716
• Molar Refractivity: 97.3378 cm^3
• Polarizability: 38.349 Å^3
• Polar Surface Area: 55.84 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: 2.75
• LOG S: -4.15
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3