5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 821497
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)c1nc2c(o1)cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O5/c31-24-9-11-27(29-24,15-18-7-8-22-23(14-18)34-17-33-22)12-10-25(32)30-13-3-4-19(16-30)26-28-20-5-1-2-6-21(20)35-26/h1-2,5-8,14,19H,3-4,9-13,15-17H2,(H,29,31)
• InChIKey: ZSQGJUFOECNRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5796537
• LogD (pH = 7.4): 2.579655
• Log P: 2.579655
• Molar Refractivity: 126.8548 cm^3
• Polarizability: 50.787647 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.58
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 6