3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase ID: 402779
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)NCCN2C(CO)CCCC2)ccc1)N
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H26N4O4S/c17-25(23,24)12-13-4-3-5-14(10-13)19-16(22)18-7-9-20-8-2-1-6-15(20)11-21/h3-5,10,15,21H,1-2,6-9,11-12H2,(H2,17,23,24)(H2,18,19,22)
• InChIKey: KIVWVYRGCUKBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC Traditional name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• Synonyms: 1-(3-{[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}phenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.944736
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9420257
• LogD (pH = 7.4): -1.1680484
• Log P: -0.29207057
• Molar Refractivity: 97.3633 cm^3
• Polarizability: 37.855476 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.48
• LOG S: -2.31
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 7