3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 851340
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC(c1ccccc1)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18-9-7-10-19(15-18)16-25-14-8-13-23(27,21(25)26)17-24-22(2,3)20-11-5-4-6-12-20/h4-7,9-12,15,24,27H,8,13-14,16-17H2,1-3H3
• InChIKey: YNSGXRWRLDRPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methylbenzyl)-3-{[(1-methyl-1-phenylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5842303
• LogD (pH = 7.4): 2.1025388
• Log P: 3.5886433
• Molar Refractivity: 109.2603 cm^3
• Polarizability: 42.74099 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.85
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6