1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 784392
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c24-16-10-15(13-23(16)12-14-2-1-3-19-11-14)17(25)21-5-7-22(8-6-21)18-20-4-9-26-18/h1-4,9,11,15H,5-8,10,12-13H2
• InChIKey: VDELOKWUCAJQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-(3-pyridinylmethyl)-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17719537
• LogD (pH = 7.4): 0.2501799
• Log P: 0.25121152
• Molar Refractivity: 98.5421 cm^3
• Polarizability: 37.363045 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.97
• LOG S: -1.09
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4