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

• ChemBase ID: 432463
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C(=O)CC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO2/c1-3-17(19)18-11-5-7-15(13-18)10-9-14-6-4-8-16(12-14)20-2/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3
• InChIKey: HCNQDYUFWICXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1982083
• LogD (pH = 7.4): 3.1982086
• Log P: 3.1982086
• Molar Refractivity: 81.26 cm^3
• Polarizability: 31.665722 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -3.25
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3