3-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 537230
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C21H30FN3O3/c1-15-13-17(22)4-5-18(15)21(28)25-8-7-19(16(14-25)3-6-20(26)27)24-11-9-23(2)10-12-24/h4-5,13,16,19H,3,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m1/s1
• InChIKey: BMALZCDRSZYALG-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7197375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88585943
• LogD (pH = 7.4): -0.89252585
• Log P: -0.8820169
• Molar Refractivity: 106.9724 cm^3
• Polarizability: 40.664436 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.54
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5