N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 348031
• Molecular Formular: C21H34N2O3S
• Molecular Mass: 394.57126
• Monoisotopic Mass: 394.22901396
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H34N2O3S/c1-25-19-9-8-18(20(14-19)26-2)15-22-21(24)10-7-17-6-4-11-23(16-17)12-5-13-27-3/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H,22,24)
• InChIKey: JJRRNDRYUOZGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[3-(methylthio)propyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5877613
• LogD (pH = 7.4): 0.6613835
• Log P: 2.8085043
• Molar Refractivity: 113.5643 cm^3
• Polarizability: 44.366013 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.91
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8