N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide

• ChemBase ID: 335976
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(NCC1CCN(CC(C)(C)C)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)NCC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)13-20-9-7-14(8-10-20)12-19-17(22)15-5-4-6-16(21)11-15/h4-6,11,14,21H,7-10,12-13H2,1-3H3,(H,19,22)
• InChIKey: XHSAAMPGIPZHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide
• IUPAC Traditional name: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide
• Synonyms: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.782169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56234217
• LogD (pH = 7.4): 0.5971059
• Log P: 1.7338383
• Molar Refractivity: 90.4254 cm^3
• Polarizability: 34.81916 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: 3.14
• LOG S: -3.52
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5