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

• ChemBase ID: 267848
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)NCc2cnccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)NC(=O)NCc1cccnc1
• InChI: InChI=1S/C14H22N4O3S/c1-2-22(20,21)18-8-5-13(6-9-18)17-14(19)16-11-12-4-3-7-15-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3,(H2,16,17,19)
• InChIKey: KZKROTZXEMDHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547658
• PubChem SID: 164323758
• PubChem CID: 47003132

CALCULATED PROPERTIES

• Acid pKa: 14.369064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.224439
• LogD (pH = 7.4): -1.1529577
• Log P: -1.1519446
• Molar Refractivity: 83.5874 cm^3
• Polarizability: 32.98716 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%