3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 588522
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCC2CN(Cc3c(OCC=C)cccc3)CCC2)CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-2-16-26-21-10-4-3-9-20(21)18-23-13-7-8-19(17-23)11-12-22(25)24-14-5-6-15-24/h2-4,9-10,19H,1,5-8,11-18H2
• InChIKey: NZOXXNFIJSQYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[2-(allyloxy)benzyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40318853
• LogD (pH = 7.4): 2.1451592
• Log P: 3.3186626
• Molar Refractivity: 106.8642 cm^3
• Polarizability: 41.513245 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.16
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8