N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 409525
• Molecular Formular: C23H36N2O2S
• Molecular Mass: 404.60914
• Monoisotopic Mass: 404.2497494
• SMILES: N(C(=O)CCSC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H36N2O2S/c1-19-6-3-4-7-21(19)17-24-12-9-20(10-13-24)16-25(23(26)11-15-28-2)18-22-8-5-14-27-22/h3-4,6-7,20,22H,5,8-18H2,1-2H3
• InChIKey: TYAAEYJQIKLLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(methylthio)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3266431
• LogD (pH = 7.4): 1.8108968
• Log P: 3.6190975
• Molar Refractivity: 119.5181 cm^3
• Polarizability: 46.59147 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.25
• LOG S: -3.6
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8