N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 559250
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C22H28N2OS/c1-17-8-10-21(11-9-17)26-14-13-24(2)22(25)19-6-3-5-18(15-19)20-7-4-12-23-16-20/h3,5-6,8-11,15,20,23H,4,7,12-14,16H2,1-2H3
• InChIKey: SRAWZZSWGQUKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9218532
• LogD (pH = 7.4): 1.6650113
• Log P: 4.137931
• Molar Refractivity: 112.3661 cm^3
• Polarizability: 43.037823 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -5.05
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6