1-(2-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 569704
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c1(nc(cs1)CO)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C15H23N3O2S/c19-10-13-11-21-15(16-13)18-8-4-12(5-9-18)3-7-17-6-1-2-14(17)20/h11-12,19H,1-10H2
• InChIKey: IEBUIFJKSZIYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0461609
• LogD (pH = 7.4): 1.0463709
• Log P: 1.0463737
• Molar Refractivity: 83.5756 cm^3
• Polarizability: 31.746983 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.54
• LOG S: -2.31
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5