5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 835037
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)OCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C24H30N2O3S/c27-22-10-12-24(25-22,16-21-9-5-15-30-21)13-11-23(28)26-14-4-8-20(17-26)29-18-19-6-2-1-3-7-19/h1-3,5-7,9,15,20H,4,8,10-14,16-18H2,(H,25,27)
• InChIKey: XLDIOEMRXLGTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[3-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-5-(2-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1170707
• LogD (pH = 7.4): 3.117071
• Log P: 3.1170712
• Molar Refractivity: 118.2075 cm^3
• Polarizability: 46.006893 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -3.77
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8