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

• ChemBase ID: 521562
• Molecular Formular: C21H29FN2O4
• Molecular Mass: 392.4643632
• Monoisotopic Mass: 392.21113564
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H29FN2O4/c1-15-12-18(22)4-2-16(15)13-20(25)24-7-6-19(23-8-10-28-11-9-23)17(14-24)3-5-21(26)27/h2,4,12,17,19H,3,5-11,13-14H2,1H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: AHYOMJKYTREMAS-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9832494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91577715
• LogD (pH = 7.4): -1.0722073
• Log P: -0.9142646
• Molar Refractivity: 104.0482 cm^3
• Polarizability: 40.06798 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.5
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6