4-phenoxy-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid

• ChemBase ID: 704555
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1(C(=O)O)(CCN(C(=O)/C=C/c2ccccc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21NO4/c23-19(12-11-17-7-3-1-4-8-17)22-15-13-21(14-16-22,20(24)25)26-18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,25)/b12-11+
• InChIKey: ACAKUBKDZDPMTA-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenoxy-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid
• Synonyms: 4-phenoxy-1-[(2E)-3-phenylprop-2-enoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6509662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.288621
• LogD (pH = 7.4): -0.189749
• Log P: 3.1348374
• Molar Refractivity: 98.7841 cm^3
• Polarizability: 37.99418 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.66
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5