2-methoxy-1-[3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 497084
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)Cc2c(CC1)nccc2
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C17H23N3O3/c1-23-12-16(21)19-8-3-5-14(11-19)17(22)20-9-6-15-13(10-20)4-2-7-18-15/h2,4,7,14H,3,5-6,8-12H2,1H3
• InChIKey: POQGBQWDONGVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)piperidin-1-yl]-2-methoxyethanone
• Synonyms: 6-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33394825
• LogD (pH = 7.4): -0.31141308
• Log P: -0.3111175
• Molar Refractivity: 85.7437 cm^3
• Polarizability: 33.200203 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.01
• LOG S: -1.53
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3