3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 509757
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(n2nccc2)C1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CC(C1)n1cccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)19-7-5-18(6-8-19)13-25-11-3-9-22(28,21(25)27)16-24-14-20(15-24)26-12-4-10-23-26/h4-8,10,12,17,20,28H,3,9,11,13-16H2,1-2H3
• InChIKey: YXVGRLBCLYPBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54011375
• LogD (pH = 7.4): 2.1164992
• Log P: 2.3994772
• Molar Refractivity: 120.7286 cm^3
• Polarizability: 42.405552 Å^3
• Polar Surface Area: 61.6 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: 2.32
• LOG S: -3.97
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6