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

• ChemBase ID: 709533
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)Cc2cc(ccc2)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)Cc1cccc(c1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-4-3-5-18(14-17)15-21(26)25-9-8-20(19(16-25)6-7-22(27)28)24-12-10-23(2)11-13-24/h3-5,14,19-20H,6-13,15-16H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: CSQXZFFDZLPVDF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0056467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.051861
• LogD (pH = 7.4): -1.0529611
• Log P: -1.044316
• Molar Refractivity: 110.8074 cm^3
• Polarizability: 43.029083 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