N-(3,5-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 720203
• Molecular Formular: C24H32N2O3S
• Molecular Mass: 428.58748
• Monoisotopic Mass: 428.21336389
• SMILES: N1(Cc2ccc(SC)cc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(cc2)SC)cc(c1)OC
• InChI: InChI=1S/C24H32N2O3S/c1-28-21-13-20(14-22(15-21)29-2)25-24(27)11-8-18-5-4-12-26(16-18)17-19-6-9-23(30-3)10-7-19/h6-7,9-10,13-15,18H,4-5,8,11-12,16-17H2,1-3H3,(H,25,27)
• InChIKey: UYHSFJAANUQPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[4-(methylthio)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5165175
• LogD (pH = 7.4): 3.25477
• Log P: 4.4460535
• Molar Refractivity: 126.0443 cm^3
• Polarizability: 48.410336 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -5.26
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6