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

• ChemBase ID: 843127
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(c1cccs1)O)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c27-21-8-12-24(25-21,17-18-5-2-1-3-6-18)13-9-22(28)26-14-10-19(11-15-26)23(29)20-7-4-16-30-20/h1-7,16,19,23,29H,8-15,17H2,(H,25,27)
• InChIKey: HDRNBLWUXIYFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5369089
• LogD (pH = 7.4): 2.5369093
• Log P: 2.5369096
• Molar Refractivity: 118.0549 cm^3
• Polarizability: 45.937943 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.26
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7