N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 860099
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CNC(=O)c2cccs2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4S/c1-24-16-8-15(9-17-19(16)26-13-25-17)12-22-6-2-4-14(11-22)10-21-20(23)18-5-3-7-27-18/h3,5,7-9,14H,2,4,6,10-13H2,1H3,(H,21,23)
• InChIKey: JGILILHNLHRVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38027072
• LogD (pH = 7.4): 2.116137
• Log P: 2.6794424
• Molar Refractivity: 103.936 cm^3
• Polarizability: 40.124825 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.38
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5