2-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 427105
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C21H24N2O3S/c1-14-8-11-27-20(14)17-6-9-22(13-18(17)24)19(25)7-10-23-12-15-4-2-3-5-16(15)21(23)26/h2-5,8,11,17-18,24H,6-7,9-10,12-13H2,1H3/t17-,18-/m1/s1
• InChIKey: CMUMQEDKPANUPN-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.078413
• LogD (pH = 7.4): 2.0784132
• Log P: 2.0784132
• Molar Refractivity: 105.9404 cm^3
• Polarizability: 40.1248 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.98
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4