3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide

• ChemBase ID: 594455
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,25)10-9-16-6-3-7-17(14-16)19(24)21-11-5-13-22-12-4-8-18(23)15-22/h3,6-7,14,18,23,25H,4-5,8-13,15H2,1-2H3,(H,21,24)
• InChIKey: MJHQQLKHNSXICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxy-1-piperidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5865755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4878566
• LogD (pH = 7.4): 0.20532285
• Log P: 1.5646608
• Molar Refractivity: 101.65 cm^3
• Polarizability: 39.057846 Å^3
• Polar Surface Area: 72.8 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: 1.4
• LOG S: -2.94
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8