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

• ChemBase ID: 369030
• Molecular Formular: C25H30N2O5S
• Molecular Mass: 470.5811
• Monoisotopic Mass: 470.18754307
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(c1cccs1)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O5S/c28-22-5-9-25(26-22,15-17-3-4-19-20(14-17)32-16-31-19)10-6-23(29)27-11-7-18(8-12-27)24(30)21-2-1-13-33-21/h1-4,13-14,18,24,30H,5-12,15-16H2,(H,26,28)
• InChIKey: LWLNBLRTXTZZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-(3-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.85
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 1.24

JChem

• Molar Refractivity: 123.8218 cm^3
• Polarizability: 48.444893 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.526377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1601424
• LogD (pH = 7.4): 2.1601427
• Log P: 2.160143