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

• ChemBase ID: 674230
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c24-16-11-14(12-23(16)13-15-3-1-2-4-19-15)17(25)21-6-8-22(9-7-21)18-20-5-10-26-18/h1-5,10,14H,6-9,11-13H2
• InChIKey: PLGZBIHMLYZVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-(2-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): 0.3132553
• LogD (pH = 7.4): 0.3324339
• Log P: 0.3326834
• Molar Refractivity: 98.0199 cm^3
• Polarizability: 37.363865 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