3-[1-(ethanesulfonyl)piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 267849
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)NCc2ncccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)NC(=O)NCc1ccccn1
• InChI: InChI=1S/C14H22N4O3S/c1-2-22(20,21)18-9-6-12(7-10-18)17-14(19)16-11-13-5-3-4-8-15-13/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,16,17,19)
• InChIKey: BJSCCELZKRYXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(ethanesulfonyl)piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-[1-(ethanesulfonyl)piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea
• Synonyms: 3-[1-(ethanesulfonyl)piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD16547659
• PubChem SID: 164323759
• PubChem CID: 47003133

CALCULATED PROPERTIES

• Acid pKa: 14.343031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0884026
• LogD (pH = 7.4): -1.0707035
• Log P: -1.0704727
• Molar Refractivity: 83.0652 cm^3
• Polarizability: 32.987972 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.49

Product Information

• Purity: 95%