6-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 442076
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1[nH]c(=O)ccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C14H20N2O3/c1-19-10-8-11-5-2-3-9-16(11)14(18)12-6-4-7-13(17)15-12/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,15,17)
• InChIKey: VIVGNBMGAPAZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.567658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20798083
• LogD (pH = 7.4): 0.20540938
• Log P: 0.20801535
• Molar Refractivity: 74.6873 cm^3
• Polarizability: 27.706339 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: -0.52
• LOG S: -1.99
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4