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

• ChemBase ID: 509256
• Molecular Formular: C20H24ClNO4
• Molecular Mass: 377.86186
• Monoisotopic Mass: 377.13938593
• SMILES: C1(C(=O)N2CCC(Oc3c(Cl)cccc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C20H24ClNO4/c21-16-5-1-2-6-17(16)25-14-7-11-22(12-8-14)19(24)15-13-18(23)26-20(15)9-3-4-10-20/h1-2,5-6,14-15H,3-4,7-13H2
• InChIKey: YLSXUHXYDXCEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-{[4-(2-chlorophenoxy)-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): 2.7033389
• LogD (pH = 7.4): 2.7033393
• Log P: 2.7033393
• Molar Refractivity: 97.1014 cm^3
• Polarizability: 38.505596 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: 2.83
• LOG S: -4.37
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3