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

• ChemBase ID: 794446
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C24H32N2O4/c1-24(2,29)11-10-19-5-3-7-21(17-19)23(28)26-12-4-6-20(18-26)8-9-22(27)25-13-15-30-16-14-25/h3,5,7,17,20,29H,4,6,8-9,12-16,18H2,1-2H3
• InChIKey: OWUNGNSIGUFRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8810273
• LogD (pH = 7.4): 1.8810276
• Log P: 1.8810277
• Molar Refractivity: 114.6057 cm^3
• Polarizability: 44.43138 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -4.72
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6