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

• ChemBase ID: 695916
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-4-23-12-14-24(15-13-23)17-22(27)10-5-11-25(21(22)26)16-19-6-8-20(9-7-19)18(2)3/h6-9,18,27H,4-5,10-17H2,1-3H3
• InChIKey: MOTNQGWLRXXKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48824644
• LogD (pH = 7.4): 1.238134
• Log P: 2.4855819
• Molar Refractivity: 110.8337 cm^3
• Polarizability: 43.140182 Å^3
• Polar Surface Area: 47.02 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: 2.58
• LOG S: -2.36
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4