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

• ChemBase ID: 570021
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)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(c(c1)F)C
• InChI: InChI=1S/C21H30FN3O3/c1-15-3-4-16(13-18(15)22)21(28)25-8-7-19(17(14-25)5-6-20(26)27)24-11-9-23(2)10-12-24/h3-4,13,17,19H,5-12,14H2,1-2H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: QQGSXTPWDSNTKN-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7695882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88625336
• LogD (pH = 7.4): -0.89258265
• Log P: -0.8819346
• Molar Refractivity: 106.9724 cm^3
• Polarizability: 40.665466 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: 0.6
• LOG S: -2.57
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5