3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide

• ChemBase ID: 388297
• Molecular Formular: C17H25FN2OS
• Molecular Mass: 324.4566032
• Monoisotopic Mass: 324.16716265
• SMILES: C(=O)(N(CC1CNCCC1)C)CCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C17H25FN2OS/c1-20(12-15-3-2-9-19-11-15)17(21)8-10-22-13-14-4-6-16(18)7-5-14/h4-7,15,19H,2-3,8-13H2,1H3
• InChIKey: RQAMRDFPCUBZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-methyl-N-(piperidin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84337217
• LogD (pH = 7.4): -0.29844248
• Log P: 2.3845198
• Molar Refractivity: 91.0943 cm^3
• Polarizability: 35.303196 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.83