3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 788749
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)CC)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-3-17-5-6-18(26-17)15-22-9-8-19(16(14-22)4-7-20(24)25)23-12-10-21(2)11-13-23/h5-6,16,19H,3-4,7-15H2,1-2H3,(H,24,25)/t16-,19+/m1/s1
• InChIKey: GULAWLRWGIFYAY-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(5-ethyl-2-furyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.303685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.319282
• LogD (pH = 7.4): -1.5908861
• Log P: -1.298589
• Molar Refractivity: 103.4503 cm^3
• Polarizability: 40.212807 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -5.08
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 7