3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 712420
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C22H30N2O2/c1-17(2)15-24(16-19-9-12-23-13-10-19)21(25)20-7-5-6-18(14-20)8-11-22(3,4)26/h5-7,9-10,12-14,17,26H,8,11,15-16H2,1-4H3
• InChIKey: LYLYEWOCRXSNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-isobutyl-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.575773
• LogD (pH = 7.4): 3.6837544
• Log P: 3.685374
• Molar Refractivity: 106.3586 cm^3
• Polarizability: 40.814903 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -2.61
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8