1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 498997
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C/C=C/c1ccco1)C(=O)O
• InChI: InChI=1S/C20H23NO4/c1-16-5-2-6-18(15-16)25-20(19(22)23)9-12-21(13-10-20)11-3-7-17-8-4-14-24-17/h2-8,14-15H,9-13H2,1H3,(H,22,23)/b7-3+
• InChIKey: DRZRTGMWUXGGOV-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.795675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75486416
• LogD (pH = 7.4): 0.63301975
• Log P: 0.7553781
• Molar Refractivity: 96.46 cm^3
• Polarizability: 36.946438 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.21
• LOG S: -7.36
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 6