1-{2-[(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 232081
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)N1CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C23H23N3O4S/c27-20(25-12-10-17(11-13-25)22(29)30)15-31-23-24-19-9-5-4-8-18(19)21(28)26(23)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,29,30)
• InChIKey: BXKDVFVJFOKBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid
• Synonyms: 1-[2-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetyl]-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03988934
• PubChem SID: 164287991
• PubChem CID: 2436025

CALCULATED PROPERTIES

• Acid pKa: 3.9910893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4569793
• LogD (pH = 7.4): -0.18885872
• Log P: 2.9756799
• Molar Refractivity: 121.0482 cm^3
• Polarizability: 45.254078 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%