1-(2-cyclopropylphenyl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea

• ChemBase ID: 647419
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1C(CCNC(=O)Nc2c(C3CC3)cccc2)CCCC1)C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-25(23,24)21-13-5-4-6-15(21)11-12-19-18(22)20-17-8-3-2-7-16(17)14-9-10-14/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H2,19,20,22)
• InChIKey: JCSVKLCEXSOLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropylphenyl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2-cyclopropylphenyl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• Synonyms: N-(2-cyclopropylphenyl)-N'-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5930406
• LogD (pH = 7.4): 1.5930403
• Log P: 1.5930406
• Molar Refractivity: 99.4519 cm^3
• Polarizability: 38.554695 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.45
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5