N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 743814
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(c2OCOc2ccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H22N2O3S/c22-19(17-7-3-9-25-17)20-10-14-4-2-8-21(11-14)12-15-5-1-6-16-18(15)24-13-23-16/h1,3,5-7,9,14H,2,4,8,10-13H2,(H,20,22)
• InChIKey: DIVKVIQSLSATNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39270812
• LogD (pH = 7.4): 2.154081
• Log P: 2.8371136
• Molar Refractivity: 97.4728 cm^3
• Polarizability: 37.587627 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.56
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5