4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 445584
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C15H18N4O3/c20-14(13-8-17-15(21)18-13)19-7-3-5-12(9-19)22-10-11-4-1-2-6-16-11/h1-2,4,6,8,12H,3,5,7,9-10H2,(H2,17,18,21)
• InChIKey: FCPLUUNSPLKNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10121311
• LogD (pH = 7.4): -0.10060417
• Log P: -0.09297755
• Molar Refractivity: 79.4537 cm^3
• Polarizability: 30.440382 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -0.69
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 4