3-(3-hydroxy-3-methylbutyl)-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase ID: 709886
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N2O2/c1-20(2,24)12-11-16-7-5-8-17(15-16)19(23)22-14-6-10-18-9-3-4-13-21-18/h3-5,7-9,13,15,24H,6,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: MJNIJZJYHTVNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(pyridin-2-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[3-(2-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7771616
• LogD (pH = 7.4): 2.823908
• Log P: 2.8245404
• Molar Refractivity: 96.6499 cm^3
• Polarizability: 37.13055 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.29
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8