(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)urea

• ChemBase ID: 617084
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H21N5O3S/c1-20-11-8-18-15(20)12-6-9-21(10-7-12)25(23,24)14-4-2-13(3-5-14)19-16(17)22/h2-5,8,11-12H,6-7,9-10H2,1H3,(H3,17,19,22)
• InChIKey: DDRJWASFYHAVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)urea
• IUPAC Traditional name: 4-[4-(1-methylimidazol-2-yl)piperidin-1-ylsulfonyl]phenylurea
• Synonyms: N-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}phenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.852616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26711202
• LogD (pH = 7.4): 0.39613324
• Log P: 0.4287665
• Molar Refractivity: 95.6374 cm^3
• Polarizability: 36.48419 Å^3
• Polar Surface Area: 110.32 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: 0.97
• LOG S: -2.68
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 3