3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 371766
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(CC=C(C)C)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C19H28N2O/c1-16(2)10-13-21-14-11-17(12-15-21)8-9-19(22)20-18-6-4-3-5-7-18/h3-7,10,17H,8-9,11-15H2,1-2H3,(H,20,22)
• InChIKey: BXWZJPSBERVVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34227124
• LogD (pH = 7.4): 1.7203007
• Log P: 3.6919982
• Molar Refractivity: 94.9416 cm^3
• Polarizability: 36.053837 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: 4.07
• LOG S: -4.3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6