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

• ChemBase ID: 498441
• Molecular Formular: C20H22N2OS
• Molecular Mass: 338.46648
• Monoisotopic Mass: 338.14528433
• SMILES: C(=O)(c1sccc1)NCC1CN(CC#Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H22N2OS/c23-20(19-11-6-14-24-19)21-15-18-10-5-13-22(16-18)12-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,18H,5,10,12-13,15-16H2,(H,21,23)
• InChIKey: BMXFQLIACDGCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5543113
• LogD (pH = 7.4): 3.244684
• Log P: 3.6877244
• Molar Refractivity: 97.3378 cm^3
• Polarizability: 37.68735 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.71
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6