3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 474739
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c21-17(18-15-8-11-24(22,23)13-15)19-16-7-3-2-6-14(16)12-20-9-4-1-5-10-20/h2-3,6-8,11,15H,1,4-5,9-10,12-13H2,(H2,18,19,21)
• InChIKey: RQJUKZYJVVORFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5134397
• LogD (pH = 7.4): 0.8455799
• Log P: 0.989098
• Molar Refractivity: 95.6402 cm^3
• Polarizability: 36.92782 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.48
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4