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

• ChemBase ID: 349333
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)Cc2ccc(cc2)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)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-3-5-18(6-4-17)15-21(26)25-10-9-20(19(16-25)7-8-22(27)28)24-13-11-23(2)12-14-24/h3-6,19-20H,7-16H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: PBLFPSZWKRXCFA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0027943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0518149
• LogD (pH = 7.4): -1.0529872
• Log P: -1.0443195
• Molar Refractivity: 110.8074 cm^3
• Polarizability: 43.029053 Å^3
• Polar Surface Area: 64.09 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: 1.35
• LOG S: -3.18
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6