1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}but-3-en-1-one

• ChemBase ID: 554373
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C(=O)CC=C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H25NO2/c1-3-5-18(20)19-13-4-6-16(14-19)8-7-15-9-11-17(21-2)12-10-15/h3,9-12,16H,1,4-8,13-14H2,2H3
• InChIKey: YRIYCYJQVAFBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• IUPAC Traditional name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• Synonyms: 1-(3-butenoyl)-3-[2-(4-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3387892
• LogD (pH = 7.4): 3.3387892
• Log P: 3.3387892
• Molar Refractivity: 85.9051 cm^3
• Polarizability: 33.270008 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -3.49
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5