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

• ChemBase ID: 769437
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCn1c(ncc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)21-8-6-20(7-9-21)16-27-12-5-10-23(29,22(27)28)17-25(4)14-15-26-13-11-24-19(26)3/h6-9,11,13,18,29H,5,10,12,14-17H2,1-4H3
• InChIKey: MJQAXTBINLLQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5267638
• LogD (pH = 7.4): 0.7499534
• Log P: 2.311646
• Molar Refractivity: 116.4162 cm^3
• Polarizability: 44.904617 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.87
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8