2-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 702057
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H23FN2O2/c23-18-8-5-7-16(14-18)20-10-3-4-12-25(20)21(26)11-13-24-15-17-6-1-2-9-19(17)22(24)27/h1-2,5-9,14,20H,3-4,10-13,15H2
• InChIKey: WQWXRMVGXJXUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[2-(3-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1551793
• LogD (pH = 7.4): 3.1551793
• Log P: 3.1551793
• Molar Refractivity: 102.5252 cm^3
• Polarizability: 38.731094 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -4.16
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4