4-(3-hydroxy-3-methylbutyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide

• ChemBase ID: 351541
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C20H27N3O2/c1-15-5-4-12-21-18(15)22-13-14-23-19(24)17-8-6-16(7-9-17)10-11-20(2,3)25/h4-9,12,25H,10-11,13-14H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: XAYMVWBQMBJEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 3
• Log P: 2.53
• LOG S: -3.85
• Polar Surface Area: 74.25 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.971818
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6224512
• LogD (pH = 7.4): 2.704829
• Log P: 2.8752995
• Molar Refractivity: 102.7426 cm^3
• Polarizability: 38.19192 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 8