3-[(3R,4S)-4-(morpholin-4-yl)-1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanoic acid

• ChemBase ID: 686899
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H30N2O5/c25-20(17-4-2-1-3-5-17)7-8-21(26)24-11-10-19(23-12-14-29-15-13-23)18(16-24)6-9-22(27)28/h1-5,18-19H,6-16H2,(H,27,28)/t18-,19+/m1/s1
• InChIKey: ZDVNGVQLYJPWIB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1256022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5825465
• LogD (pH = 7.4): -2.0665445
• Log P: -1.6017199
• Molar Refractivity: 108.7791 cm^3
• Polarizability: 42.355167 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -3.11
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 8