3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanoic acid

• ChemBase ID: 863701
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1(CCC(CCC(=O)O)CC1)C/C=C/c1ccccc1
• Canonical SMILES: OC(=O)CCC1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H23NO2/c19-17(20)9-8-16-10-13-18(14-11-16)12-4-7-15-5-2-1-3-6-15/h1-7,16H,8-14H2,(H,19,20)/b7-4+
• InChIKey: ANEAESZTMOVXHX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanoic acid
• Synonyms: 3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.526447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47417605
• LogD (pH = 7.4): 0.49773875
• Log P: 0.50441587
• Molar Refractivity: 82.4773 cm^3
• Polarizability: 31.734095 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.76
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6