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

• ChemBase ID: 469718
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCOCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3
• InChIKey: NJIVSVZWXCEHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2897834
• LogD (pH = 7.4): 1.82056
• Log P: 2.0631537
• Molar Refractivity: 99.1095 cm^3
• Polarizability: 38.6169 Å^3
• Polar Surface Area: 53.01 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: 2.95
• LOG S: -2.48
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4