3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 455536
• Molecular Formular: C22H32N2O3S
• Molecular Mass: 404.56608
• Monoisotopic Mass: 404.21336389
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H32N2O3S/c1-22(2,26)10-9-19-6-7-20(28-19)17-23-11-3-4-18(16-23)5-8-21(25)24-12-14-27-15-13-24/h6-7,18,26H,3-5,8,11-17H2,1-2H3
• InChIKey: PKJPRVVIATWBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• Synonyms: 2-methyl-4-[5-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2-thienyl]-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3990446
• LogD (pH = 7.4): 1.3274207
• Log P: 2.569753
• Molar Refractivity: 110.9506 cm^3
• Polarizability: 43.624928 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: 1.35
• LOG S: -4.21
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7