4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 483648
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)11-20-8-4-5-15(12-20)10-19-18(22)16-6-7-17(21)14(3)9-16/h6-7,9,13,15,21H,4-5,8,10-12H2,1-3H3,(H,19,22)
• InChIKey: IQNNPZGUXUEYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 4-hydroxy-N-[(1-isobutylpiperidin-3-yl)methyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38627252
• LogD (pH = 7.4): 0.76887745
• Log P: 1.9011247
• Molar Refractivity: 90.9697 cm^3
• Polarizability: 34.74179 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -3.56
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5