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

• ChemBase ID: 351027
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)Cc2cc(O)ccc2)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)O
• InChI: InChI=1S/C21H31N3O4/c1-22-9-11-23(12-10-22)19-7-8-24(15-17(19)5-6-21(27)28)20(26)14-16-3-2-4-18(25)13-16/h2-4,13,17,19,25H,5-12,14-15H2,1H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: RDHIMMBNUAMENP-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9666762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8682653
• LogD (pH = 7.4): -1.8742017
• Log P: -1.8614799
• Molar Refractivity: 107.7471 cm^3
• Polarizability: 41.8811 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -2.91
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 6