1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 582250
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-2-4-17(14-20)7-8-18-5-3-13-24(16-18)21(25)10-9-19-15-22-11-12-23-19/h2,4,6,11-12,14-15,18H,3,5,7-10,13,16H2,1H3
• InChIKey: BQONUKGVIVASRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2151477
• LogD (pH = 7.4): 2.2151523
• Log P: 2.2151525
• Molar Refractivity: 101.2184 cm^3
• Polarizability: 39.463562 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.74
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6