3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(pyridin-3-yl)phenyl]urea

• ChemBase ID: 352115
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(c3cnccc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccnc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)22-10-7-16(8-11-22)20-18(23)21-17-6-2-4-14(12-17)15-5-3-9-19-13-15/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H2,20,21,23)
• InChIKey: BYLZSBRJAONQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(pyridin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(pyridin-3-yl)phenyl]urea
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-(3-pyridin-3-ylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22084825
• LogD (pH = 7.4): 0.27857727
• Log P: 0.27937892
• Molar Refractivity: 100.797 cm^3
• Polarizability: 40.17928 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.36
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3