3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 834401
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(N(CC1)C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(C(C1)(C)C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(2)20-9-7-19(8-10-20)15-26-12-6-11-23(28,21(26)27)17-25-14-13-24(5)22(3,4)16-25/h7-10,18,28H,6,11-17H2,1-5H3
• InChIKey: JHLTWURCAFZKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4461444
• LogD (pH = 7.4): 1.0748218
• Log P: 2.8259256
• Molar Refractivity: 115.1421 cm^3
• Polarizability: 44.983948 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.38
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5