6-{4-[(propan-2-yloxy)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 833579
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c1(C(=O)N2CCC(CC2)COC(C)C)[nH]c(=O)ccc1
• Canonical SMILES: CC(OCC1CCN(CC1)C(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C15H22N2O3/c1-11(2)20-10-12-6-8-17(9-7-12)15(19)13-4-3-5-14(18)16-13/h3-5,11-12H,6-10H2,1-2H3,(H,16,18)
• InChIKey: GIWBZCFYHATWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(propan-2-yloxy)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[4-(isopropoxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[4-(isopropoxymethyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.480034
• LogD (pH = 7.4): 0.47746715
• Log P: 0.48006773
• Molar Refractivity: 79.4271 cm^3
• Polarizability: 29.54199 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.13
• LOG S: -2.43
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4