2-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase ID: 862478
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-11-20-15(12-19-13)18(22)21-9-7-14(8-10-21)24-17-6-4-3-5-16(17)23-2/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: PFYSKVYGAAQOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-5-methylpyrazine
• Synonyms: 2-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8476524
• LogD (pH = 7.4): 0.8476538
• Log P: 0.8476538
• Molar Refractivity: 89.2829 cm^3
• Polarizability: 34.425987 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.34
• LOG S: -2.73
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4