N-(4-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine

• ChemBase ID: 347506
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H24N2O2S/c1-24-17-11-9-15(10-12-17)21-16-6-5-13-22(14-16)20(23)18-7-3-4-8-19(18)25-2/h3-4,7-12,16,21H,5-6,13-14H2,1-2H3
• InChIKey: SMQKYAZUVOHSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-methoxyphenyl)-1-[2-(methylthio)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.77
• LOG S: -4.55
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 105.6459 cm^3
• Polarizability: 39.77995 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1183405
• LogD (pH = 7.4): 3.4747212
• Log P: 3.4818478