5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 390529
• Molecular Formular: C24H29FN2O3S
• Molecular Mass: 444.5620632
• Monoisotopic Mass: 444.18829202
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)COc1ccccc1F)Cc1ccsc1
• InChI: InChI=1S/C24H29FN2O3S/c25-20-5-1-2-6-21(20)30-16-19-4-3-12-27(15-19)23(29)8-11-24(10-7-22(28)26-24)14-18-9-13-31-17-18/h1-2,5-6,9,13,17,19H,3-4,7-8,10-12,14-16H2,(H,26,28)
• InChIKey: HBXZGJZVRBYFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-(3-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-5-(3-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1386395
• LogD (pH = 7.4): 3.1386402
• Log P: 3.1386402
• Molar Refractivity: 118.3655 cm^3
• Polarizability: 45.688072 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.21
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8