N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 398626
• Molecular Formular: C23H26N2OS
• Molecular Mass: 378.53034
• Monoisotopic Mass: 378.17658446
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)sc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2OS/c1-24(23(26)22-16-19-10-5-6-12-21(19)27-22)20-11-7-14-25(17-20)15-13-18-8-3-2-4-9-18/h2-6,8-10,12,16,20H,7,11,13-15,17H2,1H3
• InChIKey: XTNPCHLTQKBELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzothiophene-2-carboxamide
• Synonyms: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2639985
• LogD (pH = 7.4): 4.0327425
• Log P: 4.7770457
• Molar Refractivity: 112.6519 cm^3
• Polarizability: 44.43163 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.95
• LOG S: -5.57
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5