1-[2-(quinazolin-4-ylsulfanyl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 233767
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: N1(C(=O)CSc2c3c(ncn2)cccc3)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1ncnc2c1cccc2
• InChI: InChI=1S/C16H17N3O3S/c20-14(19-7-5-11(6-8-19)16(21)22)9-23-15-12-3-1-2-4-13(12)17-10-18-15/h1-4,10-11H,5-9H2,(H,21,22)
• InChIKey: UKZXHCPWUNEOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(quinazolin-4-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(quinazolin-4-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(quinazolin-4-ylthio)acetyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04622432
• PubChem SID: 164289677
• PubChem CID: 2395061

CALCULATED PROPERTIES

• Acid pKa: 4.001051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.010737248
• LogD (pH = 7.4): -1.6355805
• Log P: 1.4349247
• Molar Refractivity: 88.1026 cm^3
• Polarizability: 34.84639 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%