N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(methylsulfanyl)propanamide

• ChemBase ID: 561334
• Molecular Formular: C22H36N2O2S
• Molecular Mass: 392.59844
• Monoisotopic Mass: 392.2497494
• SMILES: N(C(=O)CCSC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C22H36N2O2S/c1-18(2)15-24(22(25)11-14-27-4)16-19-9-12-23(13-10-19)17-20-7-5-6-8-21(20)26-3/h5-8,18-19H,9-17H2,1-4H3
• InChIKey: BMMJPDXLKMORHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(methylsulfanyl)propanamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.980014
• LogD (pH = 7.4): 2.7447658
• Log P: 3.773719
• Molar Refractivity: 116.4296 cm^3
• Polarizability: 45.541565 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.22
• LOG S: -3.44
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7