2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 378105
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)Nc1cccc(c1)CC(=O)N
• InChI: InChI=1S/C17H26N4O2S/c1-24-10-9-21-7-5-14(6-8-21)19-17(23)20-15-4-2-3-13(11-15)12-16(18)22/h2-4,11,14H,5-10,12H2,1H3,(H2,18,22)(H2,19,20,23)
• InChIKey: SKOQPNBBYHJLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: 2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• Synonyms: 2-(3-{[({1-[2-(methylthio)ethyl]piperidin-4-yl}amino)carbonyl]amino}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.489494
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2645595
• LogD (pH = 7.4): -0.5551958
• Log P: 0.75106764
• Molar Refractivity: 100.2012 cm^3
• Polarizability: 37.984585 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.8
• LOG S: -2.44
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7