1-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 524398
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: NC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)18-6-4-17(5-7-18)14-25-11-3-10-22(28,21(25)27)15-24-12-8-19(9-13-24)20(23)26/h4-7,16,19,28H,3,8-15H2,1-2H3,(H2,23,26)
• InChIKey: OUQPITLTBMXRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7672983
• LogD (pH = 7.4): -0.32030332
• Log P: 1.5478222
• Molar Refractivity: 110.2391 cm^3
• Polarizability: 42.818455 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.48
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6