N-methyl-2-[1-(3-phenylbutyl)piperidin-4-yl]acetamide

• ChemBase ID: 727000
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(CCC(c2ccccc2)C)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C18H28N2O/c1-15(17-6-4-3-5-7-17)8-11-20-12-9-16(10-13-20)14-18(21)19-2/h3-7,15-16H,8-14H2,1-2H3,(H,19,21)
• InChIKey: ZXQLIUJUWOVRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(3-phenylbutyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[1-(3-phenylbutyl)piperidin-4-yl]acetamide
• Synonyms: N-methyl-2-[1-(3-phenylbutyl)piperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.167257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76490647
• LogD (pH = 7.4): 0.5406099
• Log P: 2.613337
• Molar Refractivity: 88.1812 cm^3
• Polarizability: 34.376587 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: 2.3
• LOG S: -3.27
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6