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

• ChemBase ID: 860468
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-25-20-12-6-5-11-19(20)21(24)22-18-10-7-14-23(16-18)15-13-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3,(H,22,24)
• InChIKey: DTPJDTGCVYGFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4767424
• LogD (pH = 7.4): 3.2496123
• Log P: 4.173123
• Molar Refractivity: 107.3899 cm^3
• Polarizability: 41.279137 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: 3.73
• LOG S: -4.55
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5