3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 749282
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-3-24-12-9-19-18(23)20-16-6-4-5-15(13-16)17(22)21-10-7-14(2)8-11-21/h4-6,13-14H,3,7-12H2,1-2H3,(H2,19,20,23)
• InChIKey: TYQMBKWHJUKVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[2-(ethylthio)ethyl]-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.94
• Polar Surface Area: 61.44 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.212179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5818634
• LogD (pH = 7.4): 2.581863
• Log P: 2.5818634
• Molar Refractivity: 101.9805 cm^3
• Polarizability: 38.08279 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6