3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 556703
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H28N2O5/c24-20(25)4-2-17-14-23(7-5-18(17)22-8-11-27-12-9-22)21(26)16-1-3-19-15(13-16)6-10-28-19/h1,3,13,17-18H,2,4-12,14H2,(H,24,25)/t17-,18+/m1/s1
• InChIKey: OPMJBBKJRUPOCF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8125694
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6856729
• LogD (pH = 7.4): -1.8460906
• Log P: -1.6866602
• Molar Refractivity: 104.512 cm^3
• Polarizability: 40.129517 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.63
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5