2-(methylsulfanyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase ID: 387441
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N2OS/c1-26-21-14-6-5-13-20(21)22(25)23-19-12-8-16-24(17-19)15-7-11-18-9-3-2-4-10-18/h2-6,9-10,13-14,19H,7-8,11-12,15-17H2,1H3,(H,23,25)
• InChIKey: NCOHQCNYAYVYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• Synonyms: 2-(methylthio)-N-[1-(3-phenylpropyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.749726
• LogD (pH = 7.4): 3.5024803
• Log P: 4.6176915
• Molar Refractivity: 111.9909 cm^3
• Polarizability: 43.125374 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -4.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6