3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 506530
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncccc1F
• InChI: InChI=1S/C17H24FN3O3/c18-14-2-1-6-19-17(14)21-7-5-15(20-8-10-24-11-9-20)13(12-21)3-4-16(22)23/h1-2,6,13,15H,3-5,7-12H2,(H,22,23)/t13-,15+/m1/s1
• InChIKey: VOYBKEYUFJTLDX-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(3-fluoropyridin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5890405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2335091
• LogD (pH = 7.4): -1.403184
• Log P: -1.2275761
• Molar Refractivity: 88.669 cm^3
• Polarizability: 33.677853 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -4.47
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5