5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 671794
• Molecular Formular: C24H27FN4O2S
• Molecular Mass: 454.5601832
• Monoisotopic Mass: 454.18387534
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F)Cc1cccs1
• InChI: InChI=1S/C24H27FN4O2S/c25-17-3-4-19-20(14-17)27-23(26-19)16-7-11-29(12-8-16)22(31)6-10-24(9-5-21(30)28-24)15-18-2-1-13-32-18/h1-4,13-14,16H,5-12,15H2,(H,26,27)(H,28,30)
• InChIKey: VVNWXIGEGOLSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-(2-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5842943
• LogD (pH = 7.4): 2.792223
• Log P: 2.795736
• Molar Refractivity: 120.704 cm^3
• Polarizability: 47.45802 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6