5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 368752
• Molecular Formular: C27H30FN3O4
• Molecular Mass: 479.5432032
• Monoisotopic Mass: 479.22203468
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C27H30FN3O4/c1-34-23-15-18(8-9-20(23)28)16-27(12-10-24(32)30-27)13-11-25(33)31-14-4-5-19(17-31)26-29-21-6-2-3-7-22(21)35-26/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3,(H,30,32)
• InChIKey: HNDNGXZTZSNBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{3-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.941451
• LogD (pH = 7.4): 2.9414518
• Log P: 2.9414523
• Molar Refractivity: 127.7675 cm^3
• Polarizability: 50.502773 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.43
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6