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

• ChemBase ID: 694453
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)16-8-6-15(7-9-16)12-20-11-5-10-18(22,17(20)21)13-19(3)4/h6-9,14,22H,5,10-13H2,1-4H3
• InChIKey: UDGKQUWGFMTIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8840162
• LogD (pH = 7.4): 0.739461
• Log P: 2.2816541
• Molar Refractivity: 90.035 cm^3
• Polarizability: 34.972588 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -2.34
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3