3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 545693
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(F)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2/c1-24-13-15-26(16-14-24)21-10-12-25(17-19(21)6-9-22(27)28)11-2-3-18-4-7-20(23)8-5-18/h2-5,7-8,19,21H,6,9-17H2,1H3,(H,27,28)/b3-2+/t19-,21+/m1/s1
• InChIKey: OVRJTXLHAIYKNB-HAJZBTJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.193375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2606182
• LogD (pH = 7.4): -0.5641788
• Log P: -0.30215225
• Molar Refractivity: 111.9207 cm^3
• Polarizability: 42.907696 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.76
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7