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

• ChemBase ID: 570669
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N2O3/c22-17-13-16(19(24-17)7-1-2-8-19)18(23)21-11-5-15(6-12-21)14-3-9-20-10-4-14/h3-4,9-10,15-16H,1-2,5-8,11-13H2
• InChIKey: WZFMVOLHHQDCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.267456
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3854584
• LogD (pH = 7.4): 1.4988842
• Log P: 1.5006001
• Molar Refractivity: 88.9411 cm^3
• Polarizability: 35.008167 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -1.28
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2