N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 858062
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15(23)18-7-2-5-16(11-18)13-22-9-3-6-17(14-22)12-21-20(24)19-8-4-10-25-19/h2,4-5,7-8,10-11,17H,3,6,9,12-14H2,1H3,(H,21,24)
• InChIKey: BZLRXSWZPHBYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(3-acetylbenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.150684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6248883
• LogD (pH = 7.4): 2.319537
• Log P: 2.7715278
• Molar Refractivity: 102.1087 cm^3
• Polarizability: 38.841312 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -4.13
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6