1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 465315
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1(C(=O)CCC1)CC1CN(C/C(=C/c2ccccc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N2O/c1-17(13-18-7-3-2-4-8-18)14-21-11-5-9-19(15-21)16-22-12-6-10-20(22)23/h2-4,7-8,13,19H,5-6,9-12,14-16H2,1H3/b17-13+
• InChIKey: RSLDKZWZQTUDST-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31577486
• LogD (pH = 7.4): 1.3705306
• Log P: 2.7507803
• Molar Refractivity: 96.5381 cm^3
• Polarizability: 37.24887 Å^3
• Polar Surface Area: 23.55 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: 3.56
• LOG S: -4.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5