N-[(1-benzylpiperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 487647
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2OS/c21-18(17-9-5-11-22-17)19-12-16-8-4-10-20(14-16)13-15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,19,21)
• InChIKey: OMPPTOMQPFZOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(1-benzyl-3-piperidinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05935459
• LogD (pH = 7.4): 1.6914285
• Log P: 3.2138803
• Molar Refractivity: 91.7059 cm^3
• Polarizability: 35.107502 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -3.91
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5