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

• ChemBase ID: 561962
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-13(22)18-15-4-3-5-16(12-15)20-17(23)19-14-6-8-21(9-7-14)10-11-24-2/h3-5,12,14H,6-11H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: FKGOTDHUMMRPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8576547
• LogD (pH = 7.4): -0.14829133
• Log P: 1.1579723
• Molar Refractivity: 101.9344 cm^3
• Polarizability: 37.975357 Å^3
• Polar Surface Area: 73.47 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: 1.98
• LOG S: -3.45
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6