1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)but-2-yn-1-one

• ChemBase ID: 475903
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(=O)C#CC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H24N2O/c1-4-6-18(21)20-12-5-7-17(13-20)19-16-10-8-15(9-11-16)14(2)3/h8-11,14,17,19H,5,7,12-13H2,1-3H3
• InChIKey: GWJINSQXDBONCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)but-2-yn-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}but-2-yn-1-one
• Synonyms: 1-(2-butynoyl)-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5630114
• LogD (pH = 7.4): 3.6427639
• Log P: 3.643882
• Molar Refractivity: 88.5852 cm^3
• Polarizability: 32.877567 Å^3
• Polar Surface Area: 32.34 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 1
• H Donor: 1
• Log P: 3.64
• LOG S: -5.41
• Polar Surface Area: 32.34 Å^2