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

• ChemBase ID: 372890
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H26N2OS/c1-23(15-16-6-3-10-20(12-16)25-2)21(24)18-8-4-7-17(13-18)19-9-5-11-22-14-19/h3-4,6-8,10,12-13,19,22H,5,9,11,14-15H2,1-2H3
• InChIKey: URTVSVAXMODDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5908842
• LogD (pH = 7.4): 1.3342378
• Log P: 3.8069472
• Molar Refractivity: 107.6453 cm^3
• Polarizability: 41.267105 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