3-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 400677
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)14-5-7-15(8-6-14)20-16-4-3-9-21(10-16)17(23)11-22-18(24)12-26-19(22)25/h5-8,13,16,20H,3-4,9-12H2,1-2H3
• InChIKey: UNSBEPFNJQMFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.12983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9912875
• LogD (pH = 7.4): 2.0485952
• Log P: 2.0493774
• Molar Refractivity: 103.8213 cm^3
• Polarizability: 39.49169 Å^3
• Polar Surface Area: 69.72 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: 2.54
• LOG S: -4.81
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4