5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide

• ChemBase ID: 636135
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-14(23)19-10-16(13-26-19)20(24)21-17-6-4-8-22(12-17)11-15-5-3-7-18(9-15)25-2/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3,(H,21,24)
• InChIKey: WREACEIMMFKXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3045572
• LogD (pH = 7.4): 2.4827068
• Log P: 2.569102
• Molar Refractivity: 103.6319 cm^3
• Polarizability: 39.540894 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.58
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5