4-benzyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 267179
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: c1(c2c(ncn1)scc2)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CC1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H19N3S/c1-2-4-14(5-3-1)12-15-6-9-21(10-7-15)17-16-8-11-22-18(16)20-13-19-17/h1-5,8,11,13,15H,6-7,9-10,12H2
• InChIKey: AJQCKNBBHOVJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-benzyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-benzyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine

Database IDs

• MDL Number: MFCD04535848
• PubChem SID: 164323089
• PubChem CID: 2100018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.699825
• LogD (pH = 7.4): 4.711333
• Log P: 4.7114816
• Molar Refractivity: 92.1437 cm^3
• Polarizability: 35.037647 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.414

Product Information

• Purity: 95%