N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase ID: 786754
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C21H26N2OS/c1-23(15-16-5-3-7-20(13-16)25-2)21(24)18-10-8-17(9-11-18)19-6-4-12-22-14-19/h3,5,7-11,13,19,22H,4,6,12,14-15H2,1-2H3
• InChIKey: GENRJPHWOHAIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5886256
• LogD (pH = 7.4): 1.3008447
• Log P: 3.8069472
• Molar Refractivity: 107.6453 cm^3
• Polarizability: 41.26711 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5