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

• ChemBase ID: 532298
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H32N2O4/c1-16-3-5-21-19(13-16)17(2)22(29-21)15-24-8-7-20(25-9-11-28-12-10-25)18(14-24)4-6-23(26)27/h3,5,13,18,20H,4,6-12,14-15H2,1-2H3,(H,26,27)/t18-,20+/m1/s1
• InChIKey: YKVVCXWUIKTQMB-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4099183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7640362
• LogD (pH = 7.4): 0.111071326
• Log P: 0.13235454
• Molar Refractivity: 113.2111 cm^3
• Polarizability: 44.965893 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -6.63
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6