3-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 522634
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CN1C(=O)CSC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-19(10-14-6-3-2-4-7-14)15-8-5-9-20(11-15)16(22)12-21-17(23)13-25-18(21)24/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: MEONEGOUQXGOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-{3-[benzyl(methyl)amino]-1-piperidinyl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.129871
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7816805
• LogD (pH = 7.4): -0.08952674
• Log P: 1.2729868
• Molar Refractivity: 97.9794 cm^3
• Polarizability: 38.10753 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.39
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5