N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 865671
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: s1c(ccc1)CCCC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C15H24N2OS/c1-17-9-3-5-13(12-17)11-16-15(18)8-2-6-14-7-4-10-19-14/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,16,18)
• InChIKey: GIODROPYOVDZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• Synonyms: N-[(1-methylpiperidin-3-yl)methyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.02474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8086704
• LogD (pH = 7.4): 0.8135235
• Log P: 2.3587098
• Molar Refractivity: 80.5007 cm^3
• Polarizability: 31.238926 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: 2.08
• LOG S: -3.02
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6