tert-butyl N-[1-(6-chloro-2-phenoxypyrimidin-4-yl)piperidin-3-yl]carbamate

• ChemBase ID: 276809
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: n1c(nc(cc1N1CC(NC(=O)OC(C)(C)C)CCC1)Cl)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCN(C1)c1cc(Cl)nc(n1)Oc1ccccc1
• InChI: InChI=1S/C20H25ClN4O3/c1-20(2,3)28-19(26)22-14-8-7-11-25(13-14)17-12-16(21)23-18(24-17)27-15-9-5-4-6-10-15/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H,22,26)
• InChIKey: JNQRQOHDEQESSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(6-chloro-2-phenoxypyrimidin-4-yl)piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(6-chloro-2-phenoxypyrimidin-4-yl)piperidin-3-yl]carbamate
• Synonyms: tert-butyl N-[1-(6-chloro-2-phenoxypyrimidin-4-yl)piperidin-3-yl]carbamate

Database IDs

• MDL Number: MFCD19686252
• PubChem SID: 164332719
• PubChem CID: 54594357

CALCULATED PROPERTIES

• Acid pKa: 13.279584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9161806
• LogD (pH = 7.4): 4.916209
• Log P: 4.91621
• Molar Refractivity: 109.5513 cm^3
• Polarizability: 41.573475 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.655

Product Information

• Purity: 95%