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

• ChemBase ID: 780440
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(C(=O)N2CCC(Oc3ncccn3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H23N3O4/c22-15-12-14(18(25-15)6-1-2-7-18)16(23)21-10-4-13(5-11-21)24-17-19-8-3-9-20-17/h3,8-9,13-14H,1-2,4-7,10-12H2
• InChIKey: OEKHEQRZISSNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266254
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85455966
• LogD (pH = 7.4): 0.8545701
• Log P: 0.85457027
• Molar Refractivity: 88.9069 cm^3
• Polarizability: 34.860844 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.59
• LOG S: -2.22
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 3