3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 835361
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O4S/c1-20-9-6-16(7-10-20)24-15-4-2-13(3-5-15)18-17(21)19-14-8-11-25(22,23)12-14/h2-5,8,11,14,16H,6-7,9-10,12H2,1H3,(H2,18,19,21)
• InChIKey: KMVANYWLKDKPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.1364526
• Log P: 0.06646996
• Molar Refractivity: 96.8698 cm^3
• Polarizability: 37.63088 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.084578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8721633

供应商提供(Chembridge)

• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2