5-methoxy-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase ID: 695217
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H21N3O4/c1-23-16-12-24-15(11-14(16)21)17(22)19-8-3-13(4-9-19)5-10-20-7-2-6-18-20/h2,6-7,11-13H,3-5,8-10H2,1H3
• InChIKey: FJXNQJNWJGHRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyran-4-one
• Synonyms: 5-methoxy-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7900404
• LogD (pH = 7.4): 0.79017514
• Log P: 0.7901768
• Molar Refractivity: 101.4954 cm^3
• Polarizability: 33.61662 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.65
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5