1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 841391
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: C(=O)(NCc1cc(SC)ccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H23N3O2S/c1-22-14-4-2-3-12(9-14)10-18-16(21)13-5-7-19(8-6-13)11-15(17)20/h2-4,9,13H,5-8,10-11H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: NYSTUXLJMSVWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(methylthio)benzyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1321614
• LogD (pH = 7.4): 0.43226007
• Log P: 0.70374453
• Molar Refractivity: 90.3672 cm^3
• Polarizability: 34.998493 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -1.98
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6