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

• ChemBase ID: 428648
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)17-8-6-16(7-9-17)12-21-11-5-10-19(23,18(21)22)13-20-15(3)4/h6-9,14-15,20,23H,5,10-13H2,1-4H3
• InChIKey: WEKQIEUHOVMPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.481856
• LogD (pH = 7.4): 0.7017991
• Log P: 2.6719892
• Molar Refractivity: 93.9077 cm^3
• Polarizability: 36.8161 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: 3.35
• LOG S: -3.61
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4