6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 698057
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H19N3O3/c21-16-8-3-7-15(19-16)17(22)20-10-4-6-14(11-20)23-12-13-5-1-2-9-18-13/h1-3,5,7-9,14H,4,6,10-12H2,(H,19,21)
• InChIKey: YJUSATCOJFOFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2835864
• LogD (pH = 7.4): 0.2890528
• Log P: 0.29175952
• Molar Refractivity: 87.1544 cm^3
• Polarizability: 32.71098 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -0.8
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4