N-[1-(2-phenylethyl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 401472
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: N1(CC(NC(=O)CCCc2sccc2)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C21H28N2OS/c24-21(12-4-10-20-11-6-16-25-20)22-19-9-5-14-23(17-19)15-13-18-7-2-1-3-8-18/h1-3,6-8,11,16,19H,4-5,9-10,12-15,17H2,(H,22,24)
• InChIKey: ZSAHNWDLVBCKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.877074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4757342
• LogD (pH = 7.4): 3.231658
• Log P: 4.32709
• Molar Refractivity: 104.9283 cm^3
• Polarizability: 40.764236 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -4.66
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8