3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid

• ChemBase ID: 497034
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(=O)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O3/c27-22(10-9-18-6-4-12-25-11-2-1-8-21(18)25)26-15-13-24(14-16-26)20-7-3-5-19(17-20)23(28)29/h3,5,7,17-18,21H,1-2,4,6,8-16H2,(H,28,29)/t18-,21+/m0/s1
• InChIKey: ABMSHJODWXURNX-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid
• Synonyms: 3-(4-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-1-piperazinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7607965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1332293
• LogD (pH = 7.4): 0.19005837
• Log P: 0.19012721
• Molar Refractivity: 114.7017 cm^3
• Polarizability: 43.808075 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: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.78
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5