N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-pentanamidobenzamide

• ChemBase ID: 631765
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(c1ccc(NC(=O)CCCC)cc1)NCCN1CCC(CC1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C19H29N3O3/c1-2-3-4-18(24)21-16-7-5-15(6-8-16)19(25)20-11-14-22-12-9-17(23)10-13-22/h5-8,17,23H,2-4,9-14H2,1H3,(H,20,25)(H,21,24)
• InChIKey: LQXQOYZQHUVYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-pentanamidobenzamide
• Synonyms: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.960828
• LogD (pH = 7.4): 0.74184936
• Log P: 1.2116499
• Molar Refractivity: 100.4684 cm^3
• Polarizability: 37.876373 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -2.83
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8