4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 324268
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(NC(Cc1ncccc1C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-6-5-13-22-19(15)14-16(2)23-20(24)18-9-7-17(8-10-18)11-12-21(3,4)25/h5-10,13,16,25H,11-12,14H2,1-4H3,(H,23,24)
• InChIKey: ACTWDKMCCUKJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3365932
• LogD (pH = 7.4): 3.46396
• Log P: 3.4658756
• Molar Refractivity: 101.3549 cm^3
• Polarizability: 38.89635 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -2.56
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7