N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 715036
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCC(CC1)CSC
• InChI: InChI=1S/C19H29N3O3S/c1-14-12-16(18(23)20-8-11-25-2)4-5-17(14)21-19(24)22-9-6-15(7-10-22)13-26-3/h4-5,12,15H,6-11,13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: JLFXNHNYCHLBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2825637
• LogD (pH = 7.4): 2.2825627
• Log P: 2.282564
• Molar Refractivity: 108.6728 cm^3
• Polarizability: 40.550877 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7