N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 540174
• Molecular Formular: C17H28N2OS
• Molecular Mass: 308.48202
• Monoisotopic Mass: 308.19223453
• SMILES: s1c(ccc1CC(C)C)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C17H28N2OS/c1-13(2)10-16-4-5-17(21-16)12-19-8-6-15(7-9-19)11-18-14(3)20/h4-5,13,15H,6-12H2,1-3H3,(H,18,20)
• InChIKey: PRENCFVCPCNJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-({1-[(5-isobutyl-2-thienyl)methyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.875952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.060345225
• LogD (pH = 7.4): 1.5334445
• Log P: 3.1401663
• Molar Refractivity: 89.8641 cm^3
• Polarizability: 34.841198 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: 2.8
• LOG S: -3.84
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6