3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 346177
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: C(#Cc1ccc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H34N2O3/c1-24(2,28)12-9-20-3-5-22(6-4-20)19-25-13-10-21(11-14-25)7-8-23(27)26-15-17-29-18-16-26/h3-6,21,28H,7-8,10-11,13-19H2,1-2H3
• InChIKey: MFACATJIAKOWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• Synonyms: 2-methyl-4-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8046149
• LogD (pH = 7.4): 0.7357046
• Log P: 2.4464784
• Molar Refractivity: 114.3536 cm^3
• Polarizability: 44.953793 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.17
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7