1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea

• ChemBase ID: 336014
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(=O)(Nc1c(SCC)cccc1)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: CCSc1ccccc1NC(=O)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H27N3O2S/c1-2-27-20-11-4-3-10-19(20)23-21(26)22-17-8-6-12-24(15-17)14-16-7-5-9-18(25)13-16/h3-5,7,9-11,13,17,25H,2,6,8,12,14-15H2,1H3,(H2,22,23,26)
• InChIKey: SVUPKWOHMZDSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea
• Synonyms: N-[2-(ethylthio)phenyl]-N'-[1-(3-hydroxybenzyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9055611
• LogD (pH = 7.4): 3.5339181
• Log P: 3.7527022
• Molar Refractivity: 113.8749 cm^3
• Polarizability: 43.27599 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.3
• LOG S: -4.25
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6